2-fluoro-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5-sulfamoylbenzamide

• ChemBase编号: 590282
• 分子式: C15H12FN3O5S
• 平均质量: 365.3362832
• 单一同位素质量: 365.04816972
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cc(on2)c2occc2)c(cc1)F)N
• Canonical SMILES: O=C(c1cc(ccc1F)S(=O)(=O)N)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C15H12FN3O5S/c16-12-4-3-10(25(17,21)22)7-11(12)15(20)18-8-9-6-14(24-19-9)13-2-1-5-23-13/h1-7H,8H2,(H,18,20)(H2,17,21,22)
• InChIKey: JLWIUPSNEDSTPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5-sulfamoylbenzamide
• IUPAC传统名: 2-fluoro-N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-2-fluoro-N-{[5-(2-furyl)-3-isoxazolyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.550598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5942241
• LogD (pH = 7.4): 0.59154886
• Log P: 0.5942584
• 摩尔折射率: 85.3444 cm^3
• 极化性: 33.524887 Å^3
• 极化表面积: 128.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.46
• 极化表面积: 128.43 Å^2
• 可自由旋转的化学键: 5