5-chloro-N-(3-hydroxy-3-methylbutyl)-N-methyl-3-phenyl-1H-indole-2-carboxamide

• ChemBase编号: 678789
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: c1(c(c2c([nH]1)ccc(c2)Cl)c1ccccc1)C(=O)N(CCC(O)(C)C)C
• Canonical SMILES: Clc1ccc2c(c1)c(c1ccccc1)c([nH]2)C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C21H23ClN2O2/c1-21(2,26)11-12-24(3)20(25)19-18(14-7-5-4-6-8-14)16-13-15(22)9-10-17(16)23-19/h4-10,13,23,26H,11-12H2,1-3H3
• InChIKey: CSGPNTZTXKWCPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.28524
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6082807
• LogD (pH = 7.4): 3.608276
• Log P: 3.608281
• 摩尔折射率: 106.0495 cm^3
• 极化性: 42.882942 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.06
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5