3-{[(2,4-dimethylphenyl)methyl]amino}-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 408090
• 分子式: C28H28N4O3S
• 平均质量: 500.61192
• 单一同位素质量: 500.18821178
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cnccc2)cc(c1)NCc1c(cc(cc1)C)C)Nc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1)C)CNc1cc(cc(c1)S(=O)(=O)Nc1ccccc1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C28H28N4O3S/c1-20-10-11-23(21(2)13-20)19-30-26-14-24(28(33)31-18-22-7-6-12-29-17-22)15-27(16-26)36(34,35)32-25-8-4-3-5-9-25/h3-17,30,32H,18-19H2,1-2H3,(H,31,33)
• InChIKey: AUMSYZUIVFFMGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,4-dimethylphenyl)methyl]amino}-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: 3-{[(2,4-dimethylphenyl)methyl]amino}-5-(phenylsulfamoyl)-N-(pyridin-3-ylmethyl)benzamide
• 别名: 3-(anilinosulfonyl)-5-[(2,4-dimethylbenzyl)amino]-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 7.6798058
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.1909704
• LogD (pH = 7.4): 4.106909
• Log P: 4.2661223
• 摩尔折射率: 144.2098 cm^3
• 极化性: 54.653133 Å^3
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.34
• LOG S: -6.86
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 8