7-fluoro-N-{[3-(methylsulfanyl)phenyl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 856166
• 分子式: C18H15FN2O2S
• 平均质量: 342.3873032
• 单一同位素质量: 342.08382695
• SMILES: c1(c2c([nH]c(=O)c1)cc(cc2)F)C(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1cc(=O)[nH]c2c1ccc(c2)F
• InChI: InChI=1S/C18H15FN2O2S/c1-24-13-4-2-3-11(7-13)10-20-18(23)15-9-17(22)21-16-8-12(19)5-6-14(15)16/h2-9H,10H2,1H3,(H,20,23)(H,21,22)
• InChIKey: JKHXQWNKKVLDGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-{[3-(methylsulfanyl)phenyl]methyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-{[3-(methylsulfanyl)phenyl]methyl}-2-oxo-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-N-[3-(methylthio)benzyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.967622
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.000355
• LogD (pH = 7.4): 3.000354
• Log P: 3.0003552
• 摩尔折射率: 95.5852 cm^3
• 极化性: 35.17608 Å^3
• 极化表面积: 58.2 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: 2
• Log P: 2.92
• LOG S: -4.19
• 极化表面积: 61.96 Å^2
• 可自由旋转的化学键: 4