N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 649796
• 分子式: C19H17ClN2O3
• 平均质量: 356.80288
• 单一同位素质量: 356.09277009
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCOCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)COCCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H17ClN2O3/c20-14-7-5-13(6-8-14)12-25-10-9-21-19(24)16-11-18(23)22-17-4-2-1-3-15(16)17/h1-8,11H,9-10,12H2,(H,21,24)(H,22,23)
• InChIKey: IYAMCPZMUASMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{2-[(4-chlorophenyl)methoxy]ethyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-{2-[(4-chlorobenzyl)oxy]ethyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.342518
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.786505
• LogD (pH = 7.4): 2.7865047
• Log P: 2.7865052
• 摩尔折射率: 98.4582 cm^3
• 极化性: 36.876354 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 6