N-[2-(dimethylsulfamoyl)ethyl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetamide

• ChemBase编号: 613057
• 分子式: C13H17F3N2O4S
• 平均质量: 354.3452896
• 单一同位素质量: 354.08611269
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)C(c1ccc(C(F)(F)F)cc1)O
• Canonical SMILES: OC(c1ccc(cc1)C(F)(F)F)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H17F3N2O4S/c1-18(2)23(21,22)8-7-17-12(20)11(19)9-3-5-10(6-4-9)13(14,15)16/h3-6,11,19H,7-8H2,1-2H3,(H,17,20)
• InChIKey: MMXQBVPFXIVYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.340365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.083184406
• LogD (pH = 7.4): 0.08317959
• Log P: 0.083184466
• 摩尔折射率: 77.4115 cm^3
• 极化性: 29.878439 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.54
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5