N-(2-{[3-(dimethylsulfamoyl)-5-({[4-(2-methylpropyl)phenyl]methyl}amino)phenyl]formamido}ethyl)acetamide

• ChemBase编号: 604561
• 分子式: C24H34N4O4S
• 平均质量: 474.61616
• 单一同位素质量: 474.23007659
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC(=O)C)cc(c1)NCc1ccc(CC(C)C)cc1)N(C)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1cc(NCc2ccc(cc2)CC(C)C)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C24H34N4O4S/c1-17(2)12-19-6-8-20(9-7-19)16-27-22-13-21(24(30)26-11-10-25-18(3)29)14-23(15-22)33(31,32)28(4)5/h6-9,13-15,17,27H,10-12,16H2,1-5H3,(H,25,29)(H,26,30)
• InChIKey: IYSSFUBFGWXHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3-(dimethylsulfamoyl)-5-({[4-(2-methylpropyl)phenyl]methyl}amino)phenyl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[3-(dimethylsulfamoyl)-5-({[4-(2-methylpropyl)phenyl]methyl}amino)phenyl]formamido}ethyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-3-[(dimethylamino)sulfonyl]-5-[(4-isobutylbenzyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 14.017197
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.009547
• LogD (pH = 7.4): 2.0096357
• Log P: 2.0096369
• 摩尔折射率: 132.9762 cm^3
• 极化性: 50.565758 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.13
• LOG S: -5.59
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 9