3-ethyl-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 482749
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N(Cc1ccncc1)CCCO
• Canonical SMILES: OCCCN(C(=O)c1[nH]c2c(c1CC)cccc2)Cc1ccncc1
• InChI: InChI=1S/C20H23N3O2/c1-2-16-17-6-3-4-7-18(17)22-19(16)20(25)23(12-5-13-24)14-15-8-10-21-11-9-15/h3-4,6-11,22,24H,2,5,12-14H2,1H3
• InChIKey: ANJWTOKHIVFFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 3-ethyl-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• 别名: 3-ethyl-N-(3-hydroxypropyl)-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.395092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0150492
• LogD (pH = 7.4): 2.12303
• Log P: 2.1246498
• 摩尔折射率: 99.1494 cm^3
• 极化性: 38.664597 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 0.86
• LOG S: -1.09
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7