N-(butan-2-yl)-5-methoxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 492009
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N(Cc2ccncc2)C(CC)C)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: CCC(N(C(=O)c1cc2c([nH]1)ccc(c2)OC)Cc1ccncc1)C
• InChI: InChI=1S/C20H23N3O2/c1-4-14(2)23(13-15-7-9-21-10-8-15)20(24)19-12-16-11-17(25-3)5-6-18(16)22-19/h5-12,14,22H,4,13H2,1-3H3
• InChIKey: VHTCQXJGWZRDGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-5-methoxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-(pyridin-4-ylmethyl)-N-(sec-butyl)-1H-indole-2-carboxamide
• 别名: N-(sec-butyl)-5-methoxy-N-(pyridin-4-ylmethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.644573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8254387
• LogD (pH = 7.4): 2.9334145
• Log P: 2.9350362
• 摩尔折射率: 98.5041 cm^3
• 极化性: 38.800644 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: 3.08
• LOG S: -3.0
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6