ethyl 2-[4-(benzyloxy)phenyl]-1,3-oxazole-4-carboxylate

• ChemBase编号: 808909
• 分子式: C19H17NO4
• 平均质量: 323.34258
• 单一同位素质量: 323.11575803
• SMILES: o1c(nc(c1)C(=O)OCC)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: CCOC(=O)c1coc(n1)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C19H17NO4/c1-2-22-19(21)17-13-24-18(20-17)15-8-10-16(11-9-15)23-12-14-6-4-3-5-7-14/h3-11,13H,2,12H2,1H3
• InChIKey: JABQWMPQTGFJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(benzyloxy)phenyl]-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-[4-(benzyloxy)phenyl]-1,3-oxazole-4-carboxylate
• 别名: 2-(4-BENZYLOXY-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

登记号

• CAS号: 886366-88-7

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2528443
• LogD (pH = 7.4): 4.2528443
• Log P: 4.0528445
• 摩尔折射率: 99.3467 cm^3
• 极化性: 34.962276 Å^3
• 极化表面积: 61.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%