N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-1,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 513338
• 分子式: C21H23ClN2O2
• 平均质量: 370.87252
• 单一同位素质量: 370.14480567
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N(Cc1c(Cl)cccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(C)c2c(n1C)cccc2)Cc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN2O2/c1-15-17-9-5-7-11-19(17)23(2)20(15)21(25)24(12-13-26-3)14-16-8-4-6-10-18(16)22/h4-11H,12-14H2,1-3H3
• InChIKey: ZYCTVORMBXHEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-1,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-1,3-dimethylindole-2-carboxamide
• 别名: N-(2-chlorobenzyl)-N-(2-methoxyethyl)-1,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.308641
• LogD (pH = 7.4): 4.308641
• Log P: 4.308641
• 摩尔折射率: 106.2926 cm^3
• 极化性: 41.412758 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.67
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 6