5-chloro-N-(2,2-dimethylpropyl)-N-methyl-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 839223
• 分子式: C21H23ClN2O
• 平均质量: 354.87312
• 单一同位素质量: 354.14989105
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(CC(C)(C)C)C
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N(CC(C)(C)C)C
• InChI: InChI=1S/C21H23ClN2O/c1-21(2,3)13-24(4)20(25)19-18(14-8-6-5-7-9-14)16-12-15(22)10-11-17(16)23-19/h5-12,23H,13H2,1-4H3
• InChIKey: ZBBGAOIGZWAMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-(2,2-dimethylpropyl)-N-methyl-3-phenyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N-(2,2-dimethylpropyl)-N-methyl-3-phenyl-1H-indole-2-carboxamide
• 别名: 5-chloro-N-(2,2-dimethylpropyl)-N-methyl-3-phenyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.285026
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 5.163575
• LogD (pH = 7.4): 5.1635704
• Log P: 5.1635756
• 摩尔折射率: 103.9771 cm^3
• 极化性: 42.30272 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.19
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4