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

• ChemBase编号: 381240
• 分子式: C14H17FN2O2S
• 平均质量: 296.3603832
• 单一同位素质量: 296.09947701
• SMILES: c12C(C(=O)NCCSCC)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: CCSCCNC(=O)C1CC(=O)Nc2c1cc(F)cc2
• InChI: InChI=1S/C14H17FN2O2S/c1-2-20-6-5-16-14(19)11-8-13(18)17-12-4-3-9(15)7-10(11)12/h3-4,7,11H,2,5-6,8H2,1H3,(H,16,19)(H,17,18)
• InChIKey: FJWPNMOUIAPKNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.856046
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.3441979
• LogD (pH = 7.4): 1.3441978
• Log P: 1.3441979
• 摩尔折射率: 79.2848 cm^3
• 极化性: 29.502548 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.4
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5