N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-indole-5-carboxamide

• ChemBase编号: 325674
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: C(=O)(N(C(Cc1nccc(c1)C)C)C)c1cc2c([nH]cc2)cc1
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1ccc2c(c1)cc[nH]2)C)C
• InChI: InChI=1S/C19H21N3O/c1-13-6-8-20-17(10-13)11-14(2)22(3)19(23)16-4-5-18-15(12-16)7-9-21-18/h4-10,12,14,21H,11H2,1-3H3
• InChIKey: OQFDEYVNZZIVKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-indole-5-carboxamide
• IUPAC传统名: N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-1H-indole-5-carboxamide
• 别名: N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-1H-indole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.916958
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.928022
• LogD (pH = 7.4): 3.1220834
• Log P: 3.125282
• 摩尔折射率: 92.1092 cm^3
• 极化性: 36.22255 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.12
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4