N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 647743
• 分子式: C14H11FN2O4S
• 平均质量: 322.3115432
• 单一同位素质量: 322.04235606
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H11FN2O4S/c15-11-3-1-2-9-12(11)16-6-10(13(9)18)14(19)17-8-4-5-22(20,21)7-8/h1-6,8H,7H2,(H,16,18)(H,17,19)
• InChIKey: GWBXGFRJSLCPIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-8-fluoro-4-oxo-1H-quinoline-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.117076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.18299787
• LogD (pH = 7.4): -0.23264925
• Log P: 0.1928568
• 摩尔折射率: 78.4894 cm^3
• 极化性: 29.517832 Å^3
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.17
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 2