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

• ChemBase编号: 678152
• 分子式: C18H23FN2O2S
• 平均质量: 350.4508232
• 单一同位素质量: 350.14642721
• SMILES: c12C(C(=O)NCCSC3CCCCC3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C(C1CC(=O)Nc2c1cc(F)cc2)NCCSC1CCCCC1
• InChI: InChI=1S/C18H23FN2O2S/c19-12-6-7-16-14(10-12)15(11-17(22)21-16)18(23)20-8-9-24-13-4-2-1-3-5-13/h6-7,10,13,15H,1-5,8-9,11H2,(H,20,23)(H,21,22)
• InChIKey: JJUUSPBADRDHRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.88185
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6828825
• LogD (pH = 7.4): 2.6828823
• Log P: 2.6828825
• 摩尔折射率: 95.5996 cm^3
• 极化性: 36.117275 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: 2.75
• LOG S: -4.1
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5