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

• ChemBase编号: 569190
• 分子式: C13H15F3N2O4S
• 平均质量: 352.3294096
• 单一同位素质量: 352.07046263
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCOC1)NCC(F)(F)F
• InChI: InChI=1S/C13H15F3N2O4S/c14-13(15,16)8-17-12(19)9-2-1-3-11(6-9)23(20,21)18-10-4-5-22-7-10/h1-3,6,10,18H,4-5,7-8H2,(H,17,19)
• InChIKey: RFHSXVXKHVBYNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(oxolan-3-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC传统名: 3-[(oxolan-3-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
• 别名: 3-[(tetrahydrofuran-3-ylamino)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.865853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.733575
• LogD (pH = 7.4): 0.7322778
• Log P: 0.7335916
• 摩尔折射率: 76.1479 cm^3
• 极化性: 29.049809 Å^3
• 极化表面积: 84.5 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: 4
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.7
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5