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

• ChemBase编号: 466901
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c1(nc(c(o1)C)COc1c(OCC(=O)N)cccc1)c1c(C)cccc1
• Canonical SMILES: NC(=O)COc1ccccc1OCc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C20H20N2O4/c1-13-7-3-4-8-15(13)20-22-16(14(2)26-20)11-24-17-9-5-6-10-18(17)25-12-19(21)23/h3-10H,11-12H2,1-2H3,(H2,21,23)
• InChIKey: ZZPCVNCBPYCRJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.777212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8145306
• LogD (pH = 7.4): 2.8145332
• Log P: 2.8145332
• 摩尔折射率: 106.9835 cm^3
• 极化性: 37.790234 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.59
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7