ethyl 5-[7-(2-ethoxy-2-oxoethoxy)-2-methyl-4-oxo-4H-chromen-3-yl]-1-benzofuran-2-carboxylate

• ChemBase编号: 182798
• 分子式: C25H22O8
• 平均质量: 450.43738
• 单一同位素质量: 450.13146766
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OCC)cc2)c1cc2cc(oc2cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)cc(o2)C(=O)OCC)C
• InChI: InChI=1S/C25H22O8/c1-4-29-22(26)13-31-17-7-8-18-20(12-17)32-14(3)23(24(18)27)15-6-9-19-16(10-15)11-21(33-19)25(28)30-5-2/h6-12H,4-5,13H2,1-3H3
• InChIKey: JJWBOZKYPPASLK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238708
• PubChem CID: 1548047

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8020647
• LogD (pH = 7.4): 3.8020647
• Log P: 3.8020647
• 摩尔折射率: 119.1173 cm^3
• 极化性: 46.589855 Å^3
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 9
• 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