5-chloro-N,3-dimethyl-N-[1-(pyridin-2-yl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 780340
• 分子式: C19H20ClN3O
• 平均质量: 341.8346
• 单一同位素质量: 341.12948996
• SMILES: c1(C(=O)N(C(c2ncccc2)CC)C)[nH]c2c(c1C)cc(cc2)Cl
• Canonical SMILES: CCC(N(C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)C)c1ccccn1
• InChI: InChI=1S/C19H20ClN3O/c1-4-17(16-7-5-6-10-21-16)23(3)19(24)18-12(2)14-11-13(20)8-9-15(14)22-18/h5-11,17,22H,4H2,1-3H3
• InChIKey: KNHBPJISRQYMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N,3-dimethyl-N-[1-(pyridin-2-yl)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-chloro-N,3-dimethyl-N-[1-(pyridin-2-yl)propyl]-1H-indole-2-carboxamide
• 别名: 5-chloro-N,3-dimethyl-N-(1-pyridin-2-ylpropyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.394567
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.072745
• LogD (pH = 7.4): 4.0868435
• Log P: 4.0870266
• 摩尔折射率: 96.6912 cm^3
• 极化性: 38.059258 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: 2.4
• LOG S: -2.44
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4