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

• ChemBase编号: 428192
• 分子式: C24H27N3O5S
• 平均质量: 469.55328
• 单一同位素质量: 469.16714198
• SMILES: c1(nc(c(o1)C)CNC(=O)C(=O)CC(C)C)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: CC(CC(=O)C(=O)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C24H27N3O5S/c1-16(2)13-22(28)23(29)25-14-21-17(3)32-24(26-21)19-11-7-8-12-20(19)27-33(30,31)15-18-9-5-4-6-10-18/h4-12,16,27H,13-15H2,1-3H3,(H,25,29)
• InChIKey: IMPPMLBQXVXDIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.440623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1323135
• LogD (pH = 7.4): 2.8984065
• Log P: 3.1367004
• 摩尔折射率: 134.9558 cm^3
• 极化性: 49.272778 Å^3
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.31
• LOG S: -5.82
• 极化表面积: 118.37 Å^2
• 可自由旋转的化学键: 8