N,3,5,7-tetramethyl-N-[1-(pyridin-3-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 620730
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(C(c1cnccc1)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C20H23N3O/c1-12-9-13(2)18-17(10-12)14(3)19(22-18)20(24)23(5)15(4)16-7-6-8-21-11-16/h6-11,15,22H,1-5H3
• InChIKey: LUWKMRZPZDBUOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5,7-tetramethyl-N-[1-(pyridin-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,3,5,7-tetramethyl-N-[1-(pyridin-3-yl)ethyl]-1H-indole-2-carboxamide
• 别名: N,3,5,7-tetramethyl-N-[1-(3-pyridinyl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.050085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.684781
• LogD (pH = 7.4): 3.752684
• Log P: 3.7536411
• 摩尔折射率: 97.8919 cm^3
• 极化性: 37.913303 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.0
• LOG S: -1.95
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3