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

• ChemBase编号: 362409
• 分子式: C27H33N3O6S
• 平均质量: 527.63242
• 单一同位素质量: 527.20900679
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H](c2ccc(cc2)OC)C)cc(c1)NCc1c(c(OC)ccc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cc(NCc2cccc(c2OC)OC)cc(c1)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C27H33N3O6S/c1-18(19-10-12-23(34-4)13-11-19)29-27(31)21-14-22(16-24(15-21)37(32,33)30(2)3)28-17-20-8-7-9-25(35-5)26(20)36-6/h7-16,18,28H,17H2,1-6H3,(H,29,31)/t18-/m1/s1
• InChIKey: TXKTVXSSGADZJW-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.229029
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.966159
• LogD (pH = 7.4): 2.9662297
• Log P: 2.9662306
• 摩尔折射率: 145.2118 cm^3
• 极化性: 55.53668 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: 3.63
• LOG S: -5.95
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 7