N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 848007
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H20N2O3/c1-22-16-11-14(25-2)8-7-13(16)9-17(22)20(24)21-19-15-6-4-3-5-12(15)10-18(19)23/h3-9,11,18-19,23H,10H2,1-2H3,(H,21,24)/t18-,19-/m1/s1
• InChIKey: QVJFJBZHQKGMCD-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-methoxy-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-methoxy-1-methylindole-2-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-methoxy-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.357906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3261237
• LogD (pH = 7.4): 2.3261237
• Log P: 2.326124
• 摩尔折射率: 95.9119 cm^3
• 极化性: 37.65286 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.17
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 3