ethyl 5-{[(1-formylnaphthalen-2-yl)oxy]methyl}-4,5-dihydro-1,2-oxazole-3-carboxylate

• ChemBase编号: 40452
• 分子式: C18H17NO5
• 平均质量: 327.33128
• 单一同位素质量: 327.11067265
• SMILES: C1(=NOC(C1)COc1c(c2c(cc1)cccc2)C=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=NOC(C1)COc1ccc2c(c1C=O)cccc2
• InChI: InChI=1S/C18H17NO5/c1-2-22-18(21)16-9-13(24-19-16)11-23-17-8-7-12-5-3-4-6-14(12)15(17)10-20/h3-8,10,13H,2,9,11H2,1H3
• InChIKey: FUZGFHLLZKAXNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(1-formylnaphthalen-2-yl)oxy]methyl}-4,5-dihydro-1,2-oxazole-3-carboxylate
• IUPAC传统名: ethyl 5-{[(1-formylnaphthalen-2-yl)oxy]methyl}-4,5-dihydro-1,2-oxazole-3-carboxylate
• 别名: Ethyl 5-{[(1-formyl-2-naphthyl)oxy]methyl}-4,5-dihydro-3-isoxazolecarboxylate

登记号

• MDL号: MFCD00665159
• PubChem SID: 162045215
• PubChem CID: 2763498

理论计算性质

• Acid pKa: 19.258093
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.533487
• LogD (pH = 7.4): 3.5334873
• Log P: 3.5334873
• 摩尔折射率: 87.2083 cm^3
• 极化性: 34.752907 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 113 - 115 °C; 113-115°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%