N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 721465
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1c(Cl)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1[nH]c2c(c1C)cc(cc2C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O2/c1-13-10-14(2)19-17(11-13)15(3)20(23-19)21(26)24(8-9-25)12-16-6-4-5-7-18(16)22/h4-7,10-11,23,25H,8-9,12H2,1-3H3
• InChIKey: KNTGQALFSJAGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-(2-chlorobenzyl)-N-(2-hydroxyethyl)-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.03381
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4686813
• LogD (pH = 7.4): 4.4686813
• Log P: 4.4686813
• 摩尔折射率: 106.7271 cm^3
• 极化性: 41.263363 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: 3.25
• LOG S: -4.68
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5