6-chloro-N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 773983
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: c1(n(c2c(c1)ccc(c2)Cl)C)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c(n1C)cc(cc2)Cl)Cc1cccnc1
• InChI: InChI=1S/C19H20ClN3O2/c1-22-17-11-16(20)6-5-15(17)10-18(22)19(24)23(8-9-25-2)13-14-4-3-7-21-12-14/h3-7,10-12H,8-9,13H2,1-2H3
• InChIKey: CQPSXVBPHOCFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 6-chloro-N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)indole-2-carboxamide
• 别名: 6-chloro-N-(2-methoxyethyl)-1-methyl-N-(pyridin-3-ylmethyl)-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): 2.5052857
• LogD (pH = 7.4): 2.5765378
• Log P: 2.5775473
• 摩尔折射率: 99.0945 cm^3
• 极化性: 38.744606 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -1.61
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6