ethyl 5-methoxy-4-oxo-1,4-dihydronaphthalene-2-carboxylate

• ChemBase编号: 806394
• 分子式: C14H14O4
• 平均质量: 246.25856
• 单一同位素质量: 246.08920893
• SMILES: c1cc2c(c(c1)OC)C(=O)C=C(C2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1=CC(=O)c2c(C1)cccc2OC
• InChI: InChI=1S/C14H14O4/c1-3-18-14(16)10-7-9-5-4-6-12(17-2)13(9)11(15)8-10/h4-6,8H,3,7H2,1-2H3
• InChIKey: JONADPIKELKWHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-methoxy-4-oxo-1,4-dihydronaphthalene-2-carboxylate
• IUPAC传统名: ethyl 5-methoxy-4-oxo-1H-naphthalene-2-carboxylate
• 别名: ETHYL 5-METHOXY-4-OXO-1,4-DIHYDRONAPHTHALENE-2-CARBOXYLATE

理论计算性质

• Acid pKa: 6.031604
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1804574
• LogD (pH = 7.4): 0.90865475
• Log P: 2.292366
• 摩尔折射率: 67.4001 cm^3
• 极化性: 25.595098 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%