ethyl 5-(4-hydroxy-7-methoxy-2-oxo-2H-chromen-3-yl)furan-2-carboxylate

• ChemBase编号: 184139
• 分子式: C17H14O7
• 平均质量: 330.28886
• 单一同位素质量: 330.07395279
• SMILES: c1(c(c2c(oc1=O)cc(cc2)OC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1O)ccc(c2)OC
• InChI: InChI=1S/C17H14O7/c1-3-22-16(19)12-7-6-11(23-12)14-15(18)10-5-4-9(21-2)8-13(10)24-17(14)20/h4-8,18H,3H2,1-2H3
• InChIKey: GAYRPJNMWJIRLF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240049
• PubChem CID: 54690166

理论计算性质

• Acid pKa: 4.818534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1202257
• LogD (pH = 7.4): -0.5073448
• Log P: 1.880762
• 摩尔折射率: 83.3985 cm^3
• 极化性: 31.729586 Å^3
• 极化表面积: 95.2 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

• 分类: Rare Derivatives of Natural Compounds