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

• ChemBase编号: 703462
• 分子式: C19H20ClN3O
• 平均质量: 341.8346
• 单一同位素质量: 341.12948996
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C19H20ClN3O/c1-11-8-12(2)16-15(9-11)13(3)17(22-16)19(24)23(4)10-14-6-5-7-21-18(14)20/h5-9,22H,10H2,1-4H3
• InChIKey: GKPSVTZQNMLCJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055174
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1612773
• LogD (pH = 7.4): 4.161288
• Log P: 4.1612883
• 摩尔折射率: 99.3392 cm^3
• 极化性: 37.96939 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: 2.33
• LOG S: -3.68
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3