2-(2,4-dichlorophenoxy)-N-[2-(methylsulfamoyl)ethyl]acetamide

• ChemBase编号: 690844
• 分子式: C11H14Cl2N2O4S
• 平均质量: 341.21086
• 单一同位素质量: 340.0051333
• SMILES: S(=O)(=O)(CCNC(=O)COc1c(cc(cc1)Cl)Cl)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C11H14Cl2N2O4S/c1-14-20(17,18)5-4-15-11(16)7-19-10-3-2-8(12)6-9(10)13/h2-3,6,14H,4-5,7H2,1H3,(H,15,16)
• InChIKey: WEHSTEDDYTYJBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-[2-(methylsulfamoyl)ethyl]acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-[2-(methylsulfamoyl)ethyl]acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-{2-[(methylamino)sulfonyl]ethyl}acetamide

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.58747125
• LogD (pH = 7.4): 0.5874512
• Log P: 0.5874715
• 摩尔折射率: 76.0527 cm^3
• 极化性: 30.711483 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.678659
• 质子受体: 4

Provided by Chembridge

• 质子供体: 2
• Log P: 1.4
• LOG S: -2.88
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4