N-[4-chloro-2-(isoquinolin-5-yl)phenyl]acetamide

• ChemBase编号: 511865
• 分子式: C17H13ClN2O
• 平均质量: 296.75092
• 单一同位素质量: 296.07164073
• SMILES: c1(c2c3c(cncc3)ccc2)c(NC(=O)C)ccc(c1)Cl
• Canonical SMILES: CC(=O)Nc1ccc(cc1c1cccc2c1ccnc2)Cl
• InChI: InChI=1S/C17H13ClN2O/c1-11(21)20-17-6-5-13(18)9-16(17)15-4-2-3-12-10-19-8-7-14(12)15/h2-10H,1H3,(H,20,21)
• InChIKey: MKCCFMUDLSJBGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-2-(isoquinolin-5-yl)phenyl]acetamide
• IUPAC传统名: N-[4-chloro-2-(isoquinolin-5-yl)phenyl]acetamide
• 别名: N-(4-chloro-2-isoquinolin-5-ylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.599098
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1494133
• LogD (pH = 7.4): 3.2328262
• Log P: 3.2340305
• 摩尔折射率: 85.1553 cm^3
• 极化性: 34.680622 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.64
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 2