ethyl 5-(7-hydroxy-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate

• ChemBase编号: 184334
• 分子式: C20H14O6
• 平均质量: 350.32156
• 单一同位素质量: 350.07903817
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)O)c1cc2cc(oc2cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1)cc(cc2)c1coc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C20H14O6/c1-2-24-20(23)18-8-12-7-11(3-6-16(12)26-18)15-10-25-17-9-13(21)4-5-14(17)19(15)22/h3-10,21H,2H2,1H3
• InChIKey: MVCYRPPLVJBUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(7-hydroxy-4-oxo-4H-chromen-3-yl)-1-benzofuran-2-carboxylate
• IUPAC传统名: ethyl 5-(7-hydroxy-4-oxochromen-3-yl)-1-benzofuran-2-carboxylate

登记号

• PubChem SID: 164240244
• PubChem CID: 5577090

理论计算性质

• Acid pKa: 6.477958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4302866
• LogD (pH = 7.4): 2.5268037
• Log P: 3.4734125
• 摩尔折射率: 93.2136 cm^3
• 极化性: 36.528248 Å^3
• 极化表面积: 85.97 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

• 分类: Rare Derivatives of Natural Compounds