7-chloro-N-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 323974
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: c1(n(c2c(c1)cccc2Cl)C)C(=O)N(Cc1c(OC)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c(n1C)c(Cl)ccc2)Cc1ccccc1OC
• InChI: InChI=1S/C21H23ClN2O3/c1-23-18(13-15-8-6-9-17(22)20(15)23)21(25)24(11-12-26-2)14-16-7-4-5-10-19(16)27-3/h4-10,13H,11-12,14H2,1-3H3
• InChIKey: HUWLZNQBSIWXFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-N-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 7-chloro-N-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-1-methylindole-2-carboxamide
• 别名: 7-chloro-N-(2-methoxybenzyl)-N-(2-methoxyethyl)-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6375484
• LogD (pH = 7.4): 3.6375484
• Log P: 3.6375484
• 摩尔折射率: 107.7146 cm^3
• 极化性: 42.179123 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.33
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7