3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase编号: 744999
• 分子式: C13H12F3N3O4S
• 平均质量: 363.3122896
• 单一同位素质量: 363.05006154
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nocc1)NCC(F)(F)F
• InChI: InChI=1S/C13H12F3N3O4S/c14-13(15,16)8-17-12(20)9-2-1-3-11(6-9)24(21,22)18-7-10-4-5-23-19-10/h1-6,18H,7-8H2,(H,17,20)
• InChIKey: HPGDUJPJWBHBDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-{[(isoxazol-3-ylmethyl)amino]sulfonyl}-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.863935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0028389
• LogD (pH = 7.4): 1.0015361
• Log P: 1.0028557
• 摩尔折射率: 78.0702 cm^3
• 极化性: 29.214811 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.66
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6