ethyl 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 191923
• 分子式: C20H18O8
• 平均质量: 386.35212
• 单一同位素质量: 386.10016754
• SMILES: c1(c(oc2c(c1=O)c(cc(c2)O)O)C(=O)OCC)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)c1oc2cc(O)cc(c2c(=O)c1c1ccc(c(c1)OC)OC)O
• InChI: InChI=1S/C20H18O8/c1-4-27-20(24)19-16(10-5-6-13(25-2)14(7-10)26-3)18(23)17-12(22)8-11(21)9-15(17)28-19/h5-9,21-22H,4H2,1-3H3
• InChIKey: WFVZVTCGUDTKRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164247833
• PubChem CID: 5522913

理论计算性质

• Acid pKa: 6.5589447
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.3926733
• LogD (pH = 7.4): 2.5450797
• Log P: 3.428757
• 摩尔折射率: 99.4514 cm^3
• 极化性: 37.892258 Å^3
• 极化表面积: 111.52 Å^2
• 可自由旋转的化学键: 6
• 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