N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methylbenzamide

• ChemBase编号: 606830
• 分子式: C26H25N3O5S
• 平均质量: 491.5588
• 单一同位素质量: 491.15149192
• SMILES: S(=O)(=O)(Nc1cc(c2nc(c(o2)C)CNC(=O)c2c(C)cccc2)ccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1ccccc1C
• InChI: InChI=1S/C26H25N3O5S/c1-17-7-4-5-10-23(17)25(30)27-16-24-18(2)34-26(28-24)19-8-6-9-20(15-19)29-35(31,32)22-13-11-21(33-3)12-14-22/h4-15,29H,16H2,1-3H3,(H,27,30)
• InChIKey: RROAVACDHOEIHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methylbenzamide
• IUPAC传统名: N-({2-[3-(4-methoxybenzenesulfonamido)phenyl]-5-methyl-1,3-oxazol-4-yl}methyl)-2-methylbenzamide
• 别名: N-{[2-(3-{[(4-methoxyphenyl)sulfonyl]amino}phenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-methylbenzamide

理论计算性质

JChem

• Acid pKa: 7.9997616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8619256
• LogD (pH = 7.4): 3.778047
• Log P: 3.8631456
• 摩尔折射率: 143.4208 cm^3
• 极化性: 51.763035 Å^3
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.74
• LOG S: -6.13
• 极化表面积: 110.53 Å^2
• 可自由旋转的化学键: 6