N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 598881
• 分子式: C15H15FN2O4S
• 平均质量: 338.3540032
• 单一同位素质量: 338.07365619
• SMILES: S1(=O)(=O)CC(CNC(=O)c2c3c([nH]c(=O)c2)ccc(c3)F)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H15FN2O4S/c16-10-1-2-13-11(5-10)12(6-14(19)18-13)15(20)17-7-9-3-4-23(21,22)8-9/h1-2,5-6,9H,3-4,7-8H2,(H,17,20)(H,18,19)
• InChIKey: WRZROLRGRFEAHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-6-fluoro-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.452531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45470342
• LogD (pH = 7.4): -0.45470327
• Log P: -0.4547029
• 摩尔折射率: 84.1619 cm^3
• 极化性: 31.657614 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.66
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 3