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

• ChemBase编号: 754540
• 分子式: C19H25FN2O2S
• 平均质量: 364.4774032
• 单一同位素质量: 364.16207727
• SMILES: c12C(C(=O)NCCCSC3CCCCC3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C(C1CC(=O)Nc2c1cc(F)cc2)NCCCSC1CCCCC1
• InChI: InChI=1S/C19H25FN2O2S/c20-13-7-8-17-15(11-13)16(12-18(23)22-17)19(24)21-9-4-10-25-14-5-2-1-3-6-14/h7-8,11,14,16H,1-6,9-10,12H2,(H,21,24)(H,22,23)
• InChIKey: WHLLIMFLXNWZLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.891257
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8987496
• LogD (pH = 7.4): 2.8987496
• Log P: 2.8987496
• 摩尔折射率: 100.311 cm^3
• 极化性: 37.951744 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: 3.04
• LOG S: -4.45
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 6