N,3,4,7-tetramethyl-N-[(3-methylpyridin-4-yl)methyl]-1H-indole-2-carboxamide

• ChemBase编号: 653212
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: Cc1cnccc1CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C20H23N3O/c1-12-6-7-13(2)18-17(12)15(4)19(22-18)20(24)23(5)11-16-8-9-21-10-14(16)3/h6-10,22H,11H2,1-5H3
• InChIKey: LOYPWYHHJYMMSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,4,7-tetramethyl-N-[(3-methylpyridin-4-yl)methyl]-1H-indole-2-carboxamide
• IUPAC传统名: N,3,4,7-tetramethyl-N-[(3-methylpyridin-4-yl)methyl]-1H-indole-2-carboxamide
• 别名: N,3,4,7-tetramethyl-N-[(3-methyl-4-pyridinyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.199486
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5748937
• LogD (pH = 7.4): 3.8451312
• Log P: 3.8504877
• 摩尔折射率: 98.5143 cm^3
• 极化性: 37.83482 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: 2.11
• LOG S: -2.05
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3