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

• ChemBase编号: 637886
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(nc(c(o1)C)COc1ccc(CC(=O)N)cc1)c1c(C)cccc1
• Canonical SMILES: NC(=O)Cc1ccc(cc1)OCc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C20H20N2O3/c1-13-5-3-4-6-17(13)20-22-18(14(2)25-20)12-24-16-9-7-15(8-10-16)11-19(21)23/h3-10H,11-12H2,1-2H3,(H2,21,23)
• InChIKey: CBDQYYXNRSYDQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.381982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1319668
• LogD (pH = 7.4): 3.1319695
• Log P: 3.1319697
• 摩尔折射率: 105.7433 cm^3
• 极化性: 37.107403 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.28
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6