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

• ChemBase编号: 747527
• 分子式: C19H17ClN2O3
• 平均质量: 356.80288
• 单一同位素质量: 356.09277009
• SMILES: n1c(oc(c1COc1ccc(CC(=O)N)cc1)C)c1cc(Cl)ccc1
• Canonical SMILES: NC(=O)Cc1ccc(cc1)OCc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C19H17ClN2O3/c1-12-17(22-19(25-12)14-3-2-4-15(20)10-14)11-24-16-7-5-13(6-8-16)9-18(21)23/h2-8,10H,9,11H2,1H3,(H2,21,23)
• InChIKey: GHXNPHDYCDYCRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2225904
• LogD (pH = 7.4): 3.2225928
• Log P: 3.2225928
• 摩尔折射率: 105.5069 cm^3
• 极化性: 37.217102 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: 3.42
• LOG S: -4.72
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6