2-{4-[4-(cyclopropylsulfamoyl)phenyl]phenyl}-N,N-dimethylacetamide

• ChemBase编号: 348646
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S(=O)(=O)(NC1CC1)c1ccc(c2ccc(CC(=O)N(C)C)cc2)cc1
• Canonical SMILES: CN(C(=O)Cc1ccc(cc1)c1ccc(cc1)S(=O)(=O)NC1CC1)C
• InChI: InChI=1S/C19H22N2O3S/c1-21(2)19(22)13-14-3-5-15(6-4-14)16-7-11-18(12-8-16)25(23,24)20-17-9-10-17/h3-8,11-12,17,20H,9-10,13H2,1-2H3
• InChIKey: VOAZSSQJFJPYER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(cyclopropylsulfamoyl)phenyl]phenyl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{4-[4-(cyclopropylsulfamoyl)phenyl]phenyl}-N,N-dimethylacetamide
• 别名: 2-{4'-[(cyclopropylamino)sulfonyl]biphenyl-4-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 10.179208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1938922
• LogD (pH = 7.4): 2.1932611
• Log P: 2.1939003
• 摩尔折射率: 98.3832 cm^3
• 极化性: 39.910248 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 1.73
• LOG S: -3.29
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5