2-(2,5-dimethoxyphenyl)-N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}acetamide

• ChemBase编号: 326002
• 分子式: C23H27N3O6S
• 平均质量: 473.54198
• 单一同位素质量: 473.1620566
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1c(ccc(c1)OC)OC)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: COc1ccc(cc1CC(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)CC)OC
• InChI: InChI=1S/C23H27N3O6S/c1-5-33(28,29)26-19-9-7-6-8-18(19)23-25-20(15(2)32-23)14-24-22(27)13-16-12-17(30-3)10-11-21(16)31-4/h6-12,26H,5,13-14H2,1-4H3,(H,24,27)
• InChIKey: HRRFHASBEJLREU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-N-{[2-(2-ethanesulfonamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}acetamide
• 别名: 2-(2,5-dimethoxyphenyl)-N-[(2-{2-[(ethylsulfonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: 2.19
• LOG S: -4.44
• 极化表面积: 119.76 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 7.7728963
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5646392
• LogD (pH = 7.4): 1.4337525
• Log P: 1.5666894
• 摩尔折射率: 133.6176 cm^3
• 极化性: 48.733604 Å^3
• 极化表面积: 119.76 Å^2
• 可自由旋转的化学键: 9