ethyl 2-(3-methyl-4-nitrophenyl)-1,3-oxazole-4-carboxylate

• ChemBase编号: 810983
• 分子式: C13H12N2O5
• 平均质量: 276.24478
• 单一同位素质量: 276.07462149
• SMILES: o1c(nc(c1)C(=O)OCC)c1cc(c(cc1)[N+](=O)[O-])C
• Canonical SMILES: CCOC(=O)c1coc(n1)c1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N2O5/c1-3-19-13(16)10-7-20-12(14-10)9-4-5-11(15(17)18)8(2)6-9/h4-7H,3H2,1-2H3
• InChIKey: OHBBSJJAKFEGHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(3-methyl-4-nitrophenyl)-1,3-oxazole-4-carboxylate
• IUPAC传统名: ethyl 2-(3-methyl-4-nitrophenyl)-1,3-oxazole-4-carboxylate
• 别名: 2-(3-METHYL-4-NITRO-PHENYL)-OXAZOLE-4-CARBOXYLIC ACID ETHYL ESTER

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1394482
• LogD (pH = 7.4): 3.1394482
• Log P: 2.9394484
• 摩尔折射率: 79.6326 cm^3
• 极化性: 26.572119 Å^3
• 极化表面积: 95.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%