4-[(furan-3-ylmethyl)sulfamoyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

• ChemBase编号: 489722
• 分子式: C16H20N2O5S
• 平均质量: 352.4054
• 单一同位素质量: 352.10929275
• SMILES: S(=O)(=O)(NCc1cocc1)c1ccc(C(=O)NC(CO)(C)C)cc1
• Canonical SMILES: OCC(NC(=O)c1ccc(cc1)S(=O)(=O)NCc1cocc1)(C)C
• InChI: InChI=1S/C16H20N2O5S/c1-16(2,11-19)18-15(20)13-3-5-14(6-4-13)24(21,22)17-9-12-7-8-23-10-12/h3-8,10,17,19H,9,11H2,1-2H3,(H,18,20)
• InChIKey: DDECDDHZWGSTSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(furan-3-ylmethyl)sulfamoyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
• IUPAC传统名: 4-[(furan-3-ylmethyl)sulfamoyl]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
• 别名: 4-{[(3-furylmethyl)amino]sulfonyl}-N-(2-hydroxy-1,1-dimethylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.881867
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7490213
• LogD (pH = 7.4): 0.747771
• Log P: 0.7490373
• 摩尔折射率: 89.563 cm^3
• 极化性: 34.80054 Å^3
• 极化表面积: 108.64 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: 3
• Log P: 1.21
• LOG S: -2.8
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 6