N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 343898
• 分子式: C20H17ClN2O2
• 平均质量: 352.81418
• 单一同位素质量: 352.09785547
• SMILES: c1(C(=O)N(C2CC2)Cc2cc(Cl)ccc2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)c1c[nH]c(=O)c2c1cccc2)C1CC1
• InChI: InChI=1S/C20H17ClN2O2/c21-14-5-3-4-13(10-14)12-23(15-8-9-15)20(25)18-11-22-19(24)17-7-2-1-6-16(17)18/h1-7,10-11,15H,8-9,12H2,(H,22,24)
• InChIKey: DSQBYKDAMFGHPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-(3-chlorobenzyl)-N-cyclopropyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.581096
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2498078
• LogD (pH = 7.4): 3.2497835
• Log P: 3.2498088
• 摩尔折射率: 97.6792 cm^3
• 极化性: 37.082623 Å^3
• 极化表面积: 49.41 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: 2.8
• LOG S: -4.16
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4