4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(methylsulfamoyl)ethyl]benzamide

• ChemBase编号: 321972
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: S(=O)(=O)(CCNC(=O)c1ccc(OCC(=C)C)cc1)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C14H20N2O4S/c1-11(2)10-20-13-6-4-12(5-7-13)14(17)16-8-9-21(18,19)15-3/h4-7,15H,1,8-10H2,2-3H3,(H,16,17)
• InChIKey: AFSNBOYFSRWYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(methylsulfamoyl)ethyl]benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[2-(methylsulfamoyl)ethyl]benzamide
• 别名: N-{2-[(methylamino)sulfonyl]ethyl}-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 11.692128
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53359234
• LogD (pH = 7.4): 0.5335732
• Log P: 0.5335928
• 摩尔折射率: 81.0594 cm^3
• 极化性: 31.83744 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.01
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 7