N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 439306
• 分子式: C20H16ClFN2O2
• 平均质量: 370.8046432
• 单一同位素质量: 370.08843366
• SMILES: c1(C(=O)N(Cc2c(F)cccc2Cl)C2CC2)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C20H16ClFN2O2/c21-16-5-3-6-17(22)15(16)11-24(12-8-9-12)20(26)14-10-19(25)23-18-7-2-1-4-13(14)18/h1-7,10,12H,8-9,11H2,(H,23,25)
• InChIKey: ZITOPTHABNJUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• 极化性: 36.988506 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
• Acid pKa: 13.376649
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.665423
• LogD (pH = 7.4): 3.665423
• Log P: 3.6654234
• 摩尔折射率: 99.739 cm^3

Provided by Chembridge

• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -4.06