N-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 695387
• 分子式: C18H16ClFN2O3
• 平均质量: 362.7826432
• 单一同位素质量: 362.08334828
• SMILES: c12C(C(=O)NCc3c(c(Cl)ccc3)F)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1cccc(c1F)Cl
• InChI: InChI=1S/C18H16ClFN2O3/c1-25-11-5-6-15-12(7-11)13(8-16(23)22-15)18(24)21-9-10-3-2-4-14(19)17(10)20/h2-7,13H,8-9H2,1H3,(H,21,24)(H,22,23)
• InChIKey: JXTQAMOZXWQETD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[(3-chloro-2-fluorophenyl)methyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(3-chloro-2-fluorobenzyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.581899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4696453
• LogD (pH = 7.4): 2.469645
• Log P: 2.4696453
• 摩尔折射率: 93.2417 cm^3
• 极化性: 34.957073 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.75
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4