![C39H37N5O7 Adenosin, N-benzoil-5′-O-[bis(4-metoksifenil)fenilmetil]-2′- O-metil- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′- O-methyl- (9CI, ACI) Gambar Unggulan](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosin, N-benzoil-5′-O-[bis(4-metoksifenil)fenilmetil]-2′- O-metil- (9CI, ACI)
| Properti Fisik Kunci | Nilai | kahanan |
| Bobot Molekul | 687.74 | - |
| Kapadhetan (Prediksi) | 1,32±0,1 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr |
| pKa (Prediksi) | 7,87±0,43 | Suhu Paling Asam: 25 °C |
SMILES Canonical O=C(NC1=NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6 )C(O)C3OC)C=7C=CC=CC7
Isomerik SMILES
C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC =CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6) C7=CC=CC=C7
IngChI
InChI=1S/C39H37N5O7/c1-47-29-18-14-27(15-19-29)39(26-12-8-5-9-13-26,28-16-20-30(48- 2)21-17-28)50-22-31-33(45)34(49-3)38(51-31)44-24-42-32-35(40-23-41-36(32) 44)43-37(46)25-10-6-4-7-11-25/h4-21,23-24,31,33-34,38,45H,22H2,1-3H3,(H,40 ,41,43,46)/t31-,33-,
34-,38-/m1/s1
Kunci Inchi
SARHDAQOZNKZCC-CJEGOSRCSA-N
1 Jeneng Liyane kanggo Zat iki
N-Benzoil-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-O-methyladenosine (ACI)
Spectra kasedhiya
1H NMR
13C NMR
Massa
Properti kasedhiya
biologi
Kimia
Kapadhetan
Lipinski
Struktur Gegandhengan
biologi
| Properti | Nilai | kahanan | Sumber |
| Faktor biokonsentrasi | 47800 | pH 1; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,63 x 105 | pH 2; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 2.16 x 105 | pH 3; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 2,23 x 105 | pH 4; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 2,23 x 105 | pH 5; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 2.18 x 105 | pH 6; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 1,79 x 105 | pH 7; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 64900 | pH 8; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 10600 | pH 9; Suhu: 25 °C | (1) ACD |
| Faktor biokonsentrasi | 3110 | pH 10; Suhu: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kimia
| Properti | Nilai | kahanan | Sumber |
| Koc | 50200 | pH 1; Suhu: 25 °C | (1) ACD |
| Koc | 1,71 x 105 | pH 2; Suhu: 25 °C | (1) ACD |
| Koc | 2,26 x 105 | pH 3; Suhu: 25 °C | (1) ACD |
| Koc | 2,34 x 105 | pH 4; Suhu: 25 °C | (1) ACD |
| Koc | 2,34 x 105 | pH 5; Suhu: 25 °C | (1) ACD |
| Koc | 2,29 x 105 | pH 6; Suhu: 25 °C | (1) ACD |
| Koc | 1,88 x 105 | pH 7; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Koc | 68000 | pH 8; Suhu: 25 °C | (1) ACD |
| Koc | 11200 | pH 9; Suhu: 25 °C | (1) ACD |
| Koc | 3260 | pH 10; Suhu: 25 °C | (1) ACD |
| logD | 6.67 | pH 1; Suhu: 25 °C | (1) ACD |
| logD | 7.21 | pH 2; Suhu: 25 °C | (1) ACD |
| logD | 7.33 | pH 3; Suhu: 25 °C | (1) ACD |
| logD | 7.34 | pH 4; Suhu: 25 °C | (1) ACD |
| logD | 7.34 | pH 5; Suhu: 25 °C | (1) ACD |
| logD | 7.33 | pH 6; Suhu: 25 °C | (1) ACD |
| logD | 7.25 | pH 7; Suhu: 25 °C | (1) ACD |
| logD | 6.80 | pH 8; Suhu: 25 °C | (1) ACD |
| logD | 6.02 | pH 9; Suhu: 25 °C | (1) ACD |
| logD | 5.49 | pH 10; Suhu: 25 °C | (1) ACD |
| logP | 7.344±0.723 | Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Massa | 2,7 x 10-6 g/L | Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,2 x 10-5 g/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 3,7 x 10-6 g/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 2,8 x 10-6 g/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 2,8 x 10-6 g/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 2,8 x 10-6 g/L | pH 5; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 2,8 x 10-6 g/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 3,4 x 10-6 g/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 9,6 x 10-6 g/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 5,7 x 10-5 g/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 1,9 x 10-4 g/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan massa | 3,4 x 10-6 g/L | Banyu Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Kelarutan Intrinsik Molar | 3,9 x 10-9 mol/L | Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,8 x 10-8 mol/L | pH 1; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 5,4 x 10-9 mol/L | pH 2; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 4,1 x 10-9 mol/L | pH 3; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 4,0 x 10-9 mol/L | pH 4; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 4,0 x 10-9 mol/L | pH 5; Suhu: 25 °C | (1) ACD |
| Properti | Nilai | kahanan | Sumber |
| Kelarutan molar | 4,0 x 10-9 mol/L | pH 6; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 4,9 x 10-9 mol/L | pH 7; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 1,4 x 10-8 mol/L | pH 8; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 8,3 x 10-8 mol/L | pH 9; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 2,8 x 10-7 mol/L | pH 10; Suhu: 25 °C | (1) ACD |
| Kelarutan molar | 4,9 x 10-9 mol/L | Banyu Unbuffered pH 7,00; Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 687.74 | ||
| pKa | 7,87±0,43 | Suhu Paling Asam: 25 °C | (1) ACD |
| pKa | 1.39±0.10 | Suhu Paling Dasar: 25 °C | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Kapadhetan
| Properti | Nilai | kahanan | Sumber |
| Kapadhetan | 1,32±0,1 g/cm3 | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
| Volume Molar | 518,5±7,0 cm3/mol | Suhu: 20 °C; Pencet: 760 Torr | (1) ACD |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Properti | Nilai | kahanan | Sumber |
| Obligasi sing bisa diputer kanthi bebas | 12 | (1) ACD | |
| H. Akseptor | 12 | (1) ACD | |
| H. Donor | 2 | (1) ACD | |
| H Jumlah Donor / Akseptor | 14 | (1) ACD | |
| logP | 7.344±0.723 | Suhu: 25 °C | (1) ACD |
| Bobot Molekul | 687.74 |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Struktur Gegandhengan
| Properti | Nilai | kahanan | Sumber |
| Area lumahing kutub | 139 A2 | (1) ACD | |
(1) Dietung nggunakake Piranti Lunak Pengembangan Kimia Lanjut (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Spectra kasedhiya
1H NMR
Spectra kasedhiya
13C NMR
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