3-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

• ChemBase编号: 379819
• 分子式: C28H35N3O6S
• 平均质量: 541.659
• 单一同位素质量: 541.22465686
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)cc(c1)NCc1c(c(c(cc1)OC)C)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NCc2ccc(c(c2OC)C)OC)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C28H35N3O6S/c1-18-26(36-6)13-10-21(27(18)37-7)17-29-23-14-22(15-25(16-23)38(33,34)31(3)4)28(32)30-19(2)20-8-11-24(35-5)12-9-20/h8-16,19,29H,17H2,1-7H3,(H,30,32)/t19-/m1/s1
• InChIKey: QRXLAEVALNJBRT-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• IUPAC传统名: 3-{[(2,4-dimethoxy-3-methylphenyl)methyl]amino}-5-(dimethylsulfamoyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
• 别名: 3-[(2,4-dimethoxy-3-methylbenzyl)amino]-5-[(dimethylamino)sulfonyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.229031
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.47958
• LogD (pH = 7.4): 3.479651
• Log P: 3.4796522
• 摩尔折射率: 150.253 cm^3
• 极化性: 57.29869 Å^3
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.47
• LOG S: -6.45
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 7