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

• ChemBase编号: 479541
• 分子式: C14H14F2N2O4S
• 平均质量: 344.3337664
• 单一同位素质量: 344.06423438
• SMILES: S(=O)(=O)(NCC(F)F)c1ccc(C(=O)NCc2cocc2)cc1
• Canonical SMILES: FC(CNS(=O)(=O)c1ccc(cc1)C(=O)NCc1cocc1)F
• InChI: InChI=1S/C14H14F2N2O4S/c15-13(16)8-18-23(20,21)12-3-1-11(2-4-12)14(19)17-7-10-5-6-22-9-10/h1-6,9,13,18H,7-8H2,(H,17,19)
• InChIKey: OPJVGOIRSCIQEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.879822
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2081629
• LogD (pH = 7.4): 1.1958073
• Log P: 1.2083234
• 摩尔折射率: 78.7741 cm^3
• 极化性: 30.1058 Å^3
• 极化表面积: 88.41 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: 1.85
• LOG S: -3.29
• 极化表面积: 88.41 Å^2
• 可自由旋转的化学键: 5