2-{4-[2-(tert-butylsulfamoyl)phenyl]phenyl}-N-methylacetamide

• ChemBase编号: 830205
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: S(=O)(=O)(c1c(c2ccc(CC(=O)NC)cc2)cccc1)NC(C)(C)C
• Canonical SMILES: CNC(=O)Cc1ccc(cc1)c1ccccc1S(=O)(=O)NC(C)(C)C
• InChI: InChI=1S/C19H24N2O3S/c1-19(2,3)21-25(23,24)17-8-6-5-7-16(17)15-11-9-14(10-12-15)13-18(22)20-4/h5-12,21H,13H2,1-4H3,(H,20,22)
• InChIKey: YAZREAFIVKCGKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(tert-butylsulfamoyl)phenyl]phenyl}-N-methylacetamide
• IUPAC传统名: 2-{4-[2-(tert-butylsulfamoyl)phenyl]phenyl}-N-methylacetamide
• 别名: 2-{2'-[(tert-butylamino)sulfonyl]biphenyl-4-yl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 10.002922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5586073
• LogD (pH = 7.4): 2.5576608
• Log P: 2.5586195
• 摩尔折射率: 100.0809 cm^3
• 极化性: 40.647858 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -3.77
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 5