2-(3-chlorophenyl)-2-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

• ChemBase编号: 845549
• 分子式: C19H17ClN2O2
• 平均质量: 340.80348
• 单一同位素质量: 340.09785547
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N(Cc1cccc2c1ccnc2)C)O
• InChI: InChI=1S/C19H17ClN2O2/c1-22(19(24)18(23)13-4-3-7-16(20)10-13)12-15-6-2-5-14-11-21-9-8-17(14)15/h2-11,18,23H,12H2,1H3
• InChIKey: SXZGFYYUZJNMFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-2-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(3-chlorophenyl)-2-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• 别名: 2-(3-chlorophenyl)-2-hydroxy-N-(5-isoquinolinylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 12.368166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.526988
• LogD (pH = 7.4): 2.6349435
• Log P: 2.6365674
• 摩尔折射率: 94.0301 cm^3
• 极化性: 37.577705 Å^3
• 极化表面积: 53.43 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.93
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4