N-(2,2-difluoroethyl)-4-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide

• ChemBase编号: 603097
• 分子式: C13H13F2N3O4S
• 平均质量: 345.3218264
• 单一同位素质量: 345.05948335
• SMILES: S(=O)(=O)(NCc1nocc1)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCc1ccon1)F
• InChI: InChI=1S/C13H13F2N3O4S/c14-12(15)8-16-13(19)9-1-3-11(4-2-9)23(20,21)17-7-10-5-6-22-18-10/h1-6,12,17H,7-8H2,(H,16,19)
• InChIKey: GYGNJOVXWSPAQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-difluoroethyl)-4-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide
• IUPAC传统名: N-(2,2-difluoroethyl)-4-[(1,2-oxazol-3-ylmethyl)sulfamoyl]benzamide
• 别名: N-(2,2-difluoroethyl)-4-{[(3-isoxazolylmethyl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.877839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.51407886
• LogD (pH = 7.4): 0.5128171
• Log P: 0.5140952
• 摩尔折射率: 77.1805 cm^3
• 极化性: 29.313892 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: 0.24
• LOG S: -3.23
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5