8-fluoro-4-oxo-N-[(4-sulfamoylphenyl)methyl]-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 379468
• 分子式: C17H14FN3O4S
• 平均质量: 375.3741632
• 单一同位素质量: 375.06890516
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2[nH]c3c(c(=O)c2)cccc3F)cc1)N
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)c(F)ccc2)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H14FN3O4S/c18-13-3-1-2-12-15(22)8-14(21-16(12)13)17(23)20-9-10-4-6-11(7-5-10)26(19,24)25/h1-8H,9H2,(H,20,23)(H,21,22)(H2,19,24,25)
• InChIKey: NMSOPQLRCQIEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-4-oxo-N-[(4-sulfamoylphenyl)methyl]-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-4-oxo-N-[(4-sulfamoylphenyl)methyl]-1H-quinoline-2-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.3411627
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4615825
• LogD (pH = 7.4): 1.1598316
• Log P: 1.4674957
• 摩尔折射率: 96.0298 cm^3
• 极化性: 35.60455 Å^3
• 极化表面积: 118.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.54
• LOG S: -3.25
• 极化表面积: 122.12 Å^2
• 可自由旋转的化学键: 4