N-(2-methoxyethyl)-1,6-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 845566
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(n(c2c(c1)ccc(c2)C)C)C(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc2c(n1C)cc(cc2)C)Cc1ccncc1
• InChI: InChI=1S/C20H23N3O2/c1-15-4-5-17-13-19(22(2)18(17)12-15)20(24)23(10-11-25-3)14-16-6-8-21-9-7-16/h4-9,12-13H,10-11,14H2,1-3H3
• InChIKey: SOLSLBVHTCZSBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1,6-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1,6-dimethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
• 别名: N-(2-methoxyethyl)-1,6-dimethyl-N-(pyridin-4-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): 2.3773239
• LogD (pH = 7.4): 2.4853044
• Log P: 2.486924
• 摩尔折射率: 99.3309 cm^3
• 极化性: 38.65514 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: 1.16
• LOG S: -1.35
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6