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

• ChemBase编号: 442037
• 分子式: C17H15FN4O4S
• 平均质量: 390.3888032
• 单一同位素质量: 390.0798042
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2cc(no2)c2cnccc2)C)c(cc1)F)N
• Canonical SMILES: CN(C(=O)c1cc(ccc1F)S(=O)(=O)N)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C17H15FN4O4S/c1-22(10-12-7-16(21-26-12)11-3-2-6-20-9-11)17(23)14-8-13(27(19,24)25)4-5-15(14)18/h2-9H,10H2,1H3,(H2,19,24,25)
• InChIKey: HFDNFSFRWYINAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.549476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.828345
• LogD (pH = 7.4): 0.84147114
• Log P: 0.84439385
• 摩尔折射率: 95.8435 cm^3
• 极化性: 37.50666 Å^3
• 极化表面积: 119.39 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: 1
• Log P: -1.22
• LOG S: -2.31
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 5