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

• ChemBase编号: 341668
• 分子式: C24H29N3O4S
• 平均质量: 455.56976
• 单一同位素质量: 455.18787742
• SMILES: c1(nc(c(o1)C)CNC(=O)CC(C)(C)C)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(CC(C)(C)C)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C24H29N3O4S/c1-17-21(15-25-22(28)14-24(2,3)4)26-23(31-17)19-12-8-9-13-20(19)27-32(29,30)16-18-10-6-5-7-11-18/h5-13,27H,14-16H2,1-4H3,(H,25,28)
• InChIKey: VLBHHEUERWDXDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.440647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.143141
• LogD (pH = 7.4): 2.9092562
• Log P: 3.147528
• 摩尔折射率: 134.0849 cm^3
• 极化性: 49.18383 Å^3
• 极化表面积: 101.3 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: 5
• 质子供体: 2
• Log P: 3.42
• LOG S: -5.79
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 8