3-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(4-methoxyphenyl)-5-(methylsulfamoyl)benzamide

• ChemBase编号: 525233
• 分子式: C25H29N3O5S
• 平均质量: 483.57986
• 单一同位素质量: 483.18279204
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2ccc(cc2)OC)cc(c1)NCc1cc(c(cc1C)OC)C)NC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1cc(NCc2cc(C)c(cc2C)OC)cc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C25H29N3O5S/c1-16-11-24(33-5)17(2)10-19(16)15-27-21-12-18(13-23(14-21)34(30,31)26-3)25(29)28-20-6-8-22(32-4)9-7-20/h6-14,26-27H,15H2,1-5H3,(H,28,29)
• InChIKey: AIUMLYSPEYDZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(4-methoxyphenyl)-5-(methylsulfamoyl)benzamide
• IUPAC传统名: 3-{[(4-methoxy-2,5-dimethylphenyl)methyl]amino}-N-(4-methoxyphenyl)-5-(methylsulfamoyl)benzamide
• 别名: 3-[(4-methoxy-2,5-dimethylbenzyl)amino]-N-(4-methoxyphenyl)-5-[(methylamino)sulfonyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.937726
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.803497
• LogD (pH = 7.4): 3.8024743
• Log P: 3.8035889
• 摩尔折射率: 136.4613 cm^3
• 极化性: 51.197098 Å^3
• 极化表面积: 105.76 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: 6
• 质子供体: 3
• Log P: 3.9
• LOG S: -6.12
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 6