2-(2,4-dichlorophenoxy)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide

• ChemBase编号: 436074
• 分子式: C19H16Cl2N2O2
• 平均质量: 375.24854
• 单一同位素质量: 374.05888312
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)OCC(=O)N(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C19H16Cl2N2O2/c1-23(11-14-4-2-3-13-10-22-8-7-16(13)14)19(24)12-25-18-6-5-15(20)9-17(18)21/h2-10H,11-12H2,1H3
• InChIKey: GFWKBMCLUPUSKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-(isoquinolin-5-ylmethyl)-N-methylacetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-(5-isoquinolinylmethyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.571732
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.528754
• LogD (pH = 7.4): 3.636715
• Log P: 3.6383343
• 摩尔折射率: 98.7369 cm^3
• 极化性: 39.521687 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.86
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5