methyl 4-(3,4-dimethoxyphenyl)-2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)-4-oxobutanoate

• ChemBase编号: 219826
• 分子式: C24H24O8
• 平均质量: 440.44256
• 单一同位素质量: 440.14711773
• SMILES: c1(c2c(oc(=O)c1)c(c(cc2)OC)C)C(CC(=O)c1cc(c(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COc1ccc(cc1OC)C(=O)CC(c1cc(=O)oc2c1ccc(c2C)OC)C(=O)OC
• InChI: InChI=1S/C24H24O8/c1-13-19(28-2)9-7-15-16(12-22(26)32-23(13)15)17(24(27)31-5)11-18(25)14-6-8-20(29-3)21(10-14)30-4/h6-10,12,17H,11H2,1-5H3
• InChIKey: COHASGAPJGYRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(3,4-dimethoxyphenyl)-2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)-4-oxobutanoate
• IUPAC传统名: methyl 4-(3,4-dimethoxyphenyl)-2-(7-methoxy-8-methyl-2-oxochromen-4-yl)-4-oxobutanoate

登记号

• PubChem SID: 164275736
• PubChem CID: 17571711

理论计算性质

• Acid pKa: 12.898211
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.814935
• LogD (pH = 7.4): 2.8149335
• Log P: 2.814935
• 摩尔折射率: 115.9549 cm^3
• 极化性: 44.691982 Å^3
• 极化表面积: 97.36 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: Derivatives & analogs of Natural Compounds