N-[(3-chlorophenyl)methyl]-N-cyclopropyl-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 431642
• 分子式: C21H19ClN2O2
• 平均质量: 366.84076
• 单一同位素质量: 366.11350554
• SMILES: n1(c(=O)ccc2c1cccc2)CC(=O)N(C1CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)Cn1c(=O)ccc2c1cccc2)C1CC1
• InChI: InChI=1S/C21H19ClN2O2/c22-17-6-3-4-15(12-17)13-23(18-9-10-18)21(26)14-24-19-7-2-1-5-16(19)8-11-20(24)25/h1-8,11-12,18H,9-10,13-14H2
• InChIKey: STGUJKIHVZRKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-2-(2-oxo-1,2-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-N-cyclopropyl-2-(2-oxoquinolin-1-yl)acetamide
• 别名: N-(3-chlorobenzyl)-N-cyclopropyl-2-(2-oxoquinolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.191966
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3736835
• LogD (pH = 7.4): 3.3736835
• Log P: 3.3736835
• 摩尔折射率: 102.7239 cm^3
• 极化性: 39.13238 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.92
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 5