4-[(2,2-difluoroethyl)sulfamoyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide

• ChemBase编号: 634779
• 分子式: C14H15F2N3O4S
• 平均质量: 359.3484064
• 单一同位素质量: 359.07513342
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)NCc2onc(c2)C)cc1
• Canonical SMILES: FC(CNS(=O)(=O)c1ccc(cc1)C(=O)NCc1onc(c1)C)F
• InChI: InChI=1S/C14H15F2N3O4S/c1-9-6-11(23-19-9)7-17-14(20)10-2-4-12(5-3-10)24(21,22)18-8-13(15)16/h2-6,13,18H,7-8H2,1H3,(H,17,20)
• InChIKey: ISVYBMARZVMAPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,2-difluoroethyl)sulfamoyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
• IUPAC传统名: 4-[(2,2-difluoroethyl)sulfamoyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
• 别名: 4-{[(2,2-difluoroethyl)amino]sulfonyl}-N-[(3-methyl-5-isoxazolyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.8792095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48382947
• LogD (pH = 7.4): 0.47146115
• Log P: 0.48399457
• 摩尔折射率: 82.1717 cm^3
• 极化性: 31.046383 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: 1.01
• LOG S: -2.68
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 5