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

• ChemBase编号: 375116
• 分子式: C27H27N3O4S
• 平均质量: 489.58598
• 单一同位素质量: 489.17222736
• SMILES: c1(nc(c(o1)C)CNC(=O)Cc1c(C)cccc1)c1c(NS(=O)(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Cc1ccccc1C)NCc1nc(oc1C)c1ccccc1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C27H27N3O4S/c1-19-10-6-7-13-22(19)16-26(31)28-17-25-20(2)34-27(29-25)23-14-8-9-15-24(23)30-35(32,33)18-21-11-4-3-5-12-21/h3-15,30H,16-18H2,1-2H3,(H,28,31)
• InChIKey: KEEKCSKSXBDXTO-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.7587316
• LogD (pH = 7.4): 3.5248466
• Log P: 3.7631185
• 摩尔折射率: 145.5964 cm^3
• 极化性: 53.171722 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: 3.79
• LOG S: -6.21
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 8