3-[(2-hydroxybutyl)sulfamoyl]-N-(2-methanesulfonylethyl)benzamide

• ChemBase编号: 649041
• 分子式: C14H22N2O6S2
• 平均质量: 378.46428
• 单一同位素质量: 378.09192843
• SMILES: S(=O)(=O)(NCC(O)CC)c1cc(C(=O)NCCS(=O)(=O)C)ccc1
• Canonical SMILES: CCC(CNS(=O)(=O)c1cccc(c1)C(=O)NCCS(=O)(=O)C)O
• InChI: InChI=1S/C14H22N2O6S2/c1-3-12(17)10-16-24(21,22)13-6-4-5-11(9-13)14(18)15-7-8-23(2,19)20/h4-6,9,12,16-17H,3,7-8,10H2,1-2H3,(H,15,18)
• InChIKey: CDLCNQPHMYIJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxybutyl)sulfamoyl]-N-(2-methanesulfonylethyl)benzamide
• IUPAC传统名: 3-[(2-hydroxybutyl)sulfamoyl]-N-(2-methanesulfonylethyl)benzamide
• 别名: 3-{[(2-hydroxybutyl)amino]sulfonyl}-N-[2-(methylsulfonyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.876092
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1940594
• LogD (pH = 7.4): -1.1953262
• Log P: -1.194043
• 摩尔折射率: 90.3902 cm^3
• 极化性: 36.276165 Å^3
• 极化表面积: 129.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.6
• LOG S: -2.76
• 极化表面积: 129.64 Å^2
• 可自由旋转的化学键: 8