N-(3,5-dimethoxyphenyl)-3-{[(2,5-dimethylphenyl)methyl]amino}-5-(dimethylsulfamoyl)benzamide

• ChemBase编号: 336456
• 分子式: C26H31N3O5S
• 平均质量: 497.60644
• 单一同位素质量: 497.19844211
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc(cc(c2)OC)OC)cc(c1)NCc1c(ccc(c1)C)C)N(C)C
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)c1cc(NCc2cc(C)ccc2C)cc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C26H31N3O5S/c1-17-7-8-18(2)20(9-17)16-27-21-10-19(11-25(14-21)35(31,32)29(3)4)26(30)28-22-12-23(33-5)15-24(13-22)34-6/h7-15,27H,16H2,1-6H3,(H,28,30)
• InChIKey: FJEYSLWAHCRDBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-3-{[(2,5-dimethylphenyl)methyl]amino}-5-(dimethylsulfamoyl)benzamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-3-{[(2,5-dimethylphenyl)methyl]amino}-5-(dimethylsulfamoyl)benzamide
• 别名: N-(3,5-dimethoxyphenyl)-3-[(dimethylamino)sulfonyl]-5-[(2,5-dimethylbenzyl)amino]benzamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.330915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.0271883
• LogD (pH = 7.4): 4.0272593
• Log P: 4.027265
• 摩尔折射率: 141.358 cm^3
• 极化性: 53.035667 Å^3
• 极化表面积: 96.97 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 4.47
• LOG S: -6.68
• 极化表面积: 96.97 Å^2