8-fluoro-4-oxo-N-[(4-sulfamoylphenyl)methyl]-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 756165
• 分子式: C17H14FN3O4S
• 平均质量: 375.3741632
• 单一同位素质量: 375.06890516
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)NCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1c[nH]c2c(c1=O)cccc2F)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C17H14FN3O4S/c18-14-3-1-2-12-15(14)20-9-13(16(12)22)17(23)21-8-10-4-6-11(7-5-10)26(19,24)25/h1-7,9H,8H2,(H,20,22)(H,21,23)(H2,19,24,25)
• InChIKey: DUMBBSJNQQAAME-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-3-carboxamide
• IUPAC传统名: 8-fluoro-4-oxo-N-[(4-sulfamoylphenyl)methyl]-1H-quinoline-3-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

Provided by Chembridge

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

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4176296
• LogD (pH = 7.4): 1.0107028
• Log P: 1.4271123
• 摩尔折射率: 94.7988 cm^3
• 极化性: 35.60444 Å^3
• 极化表面积: 118.36 Å^2
• Acid pKa: 7.133774