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

• ChemBase编号: 835628
• 分子式: C21H28N4O4S
• 平均质量: 432.53642
• 单一同位素质量: 432.1831264
• SMILES: S(=O)(=O)(c1cc(C(=O)NCCNC(=O)C)cc(c1)NCc1cc(ccc1)C)N(C)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1cc(NCc2cccc(c2)C)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C21H28N4O4S/c1-15-6-5-7-17(10-15)14-24-19-11-18(21(27)23-9-8-22-16(2)26)12-20(13-19)30(28,29)25(3)4/h5-7,10-13,24H,8-9,14H2,1-4H3,(H,22,26)(H,23,27)
• InChIKey: WGJLKILFINNSAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.016235
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8333907
• LogD (pH = 7.4): 0.8334793
• Log P: 0.8334805
• 摩尔折射率: 119.2256 cm^3
• 极化性: 45.057026 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.67
• LOG S: -4.83
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 8