4-(4-ethoxy-3-methylphenyl)-N-[2-(methylsulfamoyl)ethyl]-4-oxobutanamide

• ChemBase编号: 389693
• 分子式: C16H24N2O5S
• 平均质量: 356.43716
• 单一同位素质量: 356.14059288
• SMILES: S(=O)(=O)(CCNC(=O)CCC(=O)c1cc(c(cc1)OCC)C)NC
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCCS(=O)(=O)NC
• InChI: InChI=1S/C16H24N2O5S/c1-4-23-15-7-5-13(11-12(15)2)14(19)6-8-16(20)18-9-10-24(21,22)17-3/h5,7,11,17H,4,6,8-10H2,1-3H3,(H,18,20)
• InChIKey: KDMJFBBHHONLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-[2-(methylsulfamoyl)ethyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-[2-(methylsulfamoyl)ethyl]-4-oxobutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-{2-[(methylamino)sulfonyl]ethyl}-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 11.692846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15413816
• LogD (pH = 7.4): 0.15411884
• Log P: 0.15413843
• 摩尔折射率: 91.4444 cm^3
• 极化性: 35.98238 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.37
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 9