ethyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-(4-methoxyphenyl)-4-oxobutanoate

• ChemBase编号: 220071
• 分子式: C24H24O8
• 平均质量: 440.44256
• 单一同位素质量: 440.14711773
• SMILES: c1(c2c(c(c(cc2)OC)OC)oc(=O)c1)C(CC(=O)c1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1cc(=O)oc2c1ccc(c2OC)OC)CC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C24H24O8/c1-5-31-24(27)18(12-19(25)14-6-8-15(28-2)9-7-14)17-13-21(26)32-22-16(17)10-11-20(29-3)23(22)30-4/h6-11,13,18H,5,12H2,1-4H3
• InChIKey: LBUGNBJBMLKAGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(7,8-dimethoxy-2-oxo-2H-chromen-4-yl)-4-(4-methoxyphenyl)-4-oxobutanoate
• IUPAC传统名: ethyl 2-(7,8-dimethoxy-2-oxochromen-4-yl)-4-(4-methoxyphenyl)-4-oxobutanoate

登记号

• PubChem SID: 164275981
• PubChem CID: 17571925

理论计算性质

• Acid pKa: 12.993249
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6583216
• LogD (pH = 7.4): 2.6583204
• Log P: 2.6583216
• 摩尔折射率: 115.6623 cm^3
• 极化性: 44.766445 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds