N-[2-(benzylsulfanyl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 370637
• 分子式: C19H19FN2O2S
• 平均质量: 358.4297632
• 单一同位素质量: 358.11512708
• SMILES: c12C(C(=O)NCCSCc3ccccc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCSCc1ccccc1)F
• InChI: InChI=1S/C19H19FN2O2S/c20-14-6-7-17-15(10-14)16(11-18(23)22-17)19(24)21-8-9-25-12-13-4-2-1-3-5-13/h1-7,10,16H,8-9,11-12H2,(H,21,24)(H,22,23)
• InChIKey: MITFTNNVOPIKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzylsulfanyl)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(benzylsulfanyl)ethyl]-6-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-[2-(benzylthio)ethyl]-6-fluoro-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.873899
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.711863
• LogD (pH = 7.4): 2.7118628
• Log P: 2.711863
• 摩尔折射率: 99.1488 cm^3
• 极化性: 37.212727 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6