N-(2-methoxyethyl)-3,5-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 775649
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)C(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]c2c(c1C)cc(cc2)C)Cc1ccncc1
• InChI: InChI=1S/C20H23N3O2/c1-14-4-5-18-17(12-14)15(2)19(22-18)20(24)23(10-11-25-3)13-16-6-8-21-9-7-16/h4-9,12,22H,10-11,13H2,1-3H3
• InChIKey: KLZIVYRIXMNPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3,5-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-3,5-dimethyl-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• 别名: N-(2-methoxyethyl)-3,5-dimethyl-N-(4-pyridinylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.738132
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6670692
• LogD (pH = 7.4): 2.7750497
• Log P: 2.7766693
• 摩尔折射率: 99.4754 cm^3
• 极化性: 38.65916 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.22
• LOG S: -1.4
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6