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

• ChemBase编号: 367611
• 分子式: C22H25N3O6S
• 平均质量: 459.5154
• 单一同位素质量: 459.14640654
• SMILES: c1(nc(c(o1)C)CNC(=O)c1c(ccc(c1)OC)OC)c1c(NS(=O)(=O)CC)cccc1
• Canonical SMILES: COc1ccc(cc1C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)CC)OC
• InChI: InChI=1S/C22H25N3O6S/c1-5-32(27,28)25-18-9-7-6-8-16(18)22-24-19(14(2)31-22)13-23-21(26)17-12-15(29-3)10-11-20(17)30-4/h6-12,25H,5,13H2,1-4H3,(H,23,26)
• InChIKey: TXQJLANVTSPRIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.772896
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5844738
• LogD (pH = 7.4): 1.453587
• Log P: 1.586524
• 摩尔折射率: 129.5662 cm^3
• 极化性: 46.692417 Å^3
• 极化表面积: 119.76 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: 7
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.74
• 极化表面积: 119.76 Å^2
• 可自由旋转的化学键: 5