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

• ChemBase编号: 604837
• 分子式: C14H17F3N2O4S
• 平均质量: 366.3559896
• 单一同位素质量: 366.08611269
• SMILES: S(=O)(=O)(c1cc(C(=O)NCC(F)(F)F)ccc1)NCC1COCC1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC1COCC1)NCC(F)(F)F
• InChI: InChI=1S/C14H17F3N2O4S/c15-14(16,17)9-18-13(20)11-2-1-3-12(6-11)24(21,22)19-7-10-4-5-23-8-10/h1-3,6,10,19H,4-5,7-9H2,(H,18,20)
• InChIKey: TVKCRNOWYWLANN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.88255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85112417
• LogD (pH = 7.4): 0.84987587
• Log P: 0.85114014
• 摩尔折射率: 81.1315 cm^3
• 极化性: 30.846632 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.0
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6