N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-2-(2-phenyl-1H-indol-3-yl)acetamide

• ChemBase编号: 5620
• 分子式: C26H26N2O2
• 平均质量: 398.49684
• 单一同位素质量: 398.19942808
• SMILES: c1(ccc(O)cc1)CC[C@@H](C)NC(=O)Cc1c([nH]c2ccccc12)c1ccccc1
• Canonical SMILES: C[C@@H](NC(=O)Cc1c([nH]c2c1cccc2)c1ccccc1)CCc1ccc(cc1)O
• InChI: InChI=1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/t18-/m1/s1
• InChIKey: APLJSSOXDWUNGV-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-2-(2-phenyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-2-(2-phenyl-1H-indol-3-yl)acetamide
• 别名: N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE

登记号

• PubChem SID: 99444462; 160969048
• PubChem CID: 16750040

理论计算性质

JChem

• Acid pKa: 9.5056
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 5.264386
• LogD (pH = 7.4): 5.2610564
• Log P: 5.2644286
• 摩尔折射率: 120.553 cm^3
• 极化性: 49.06432 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.09
• LOG S: -6.09
• 溶解度: 3.22e-04 g/l

详细说明

DrugBank - DB07991

Drug information: experimental