ethyl 7-hydroxy-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 192570
• 分子式: C19H16O6
• 平均质量: 340.32674
• 单一同位素质量: 340.09468823
• SMILES: c1(c(oc2c(c1=O)ccc(c2)O)C(=O)OCC)c1c(OC)cccc1
• Canonical SMILES: CCOC(=O)c1oc2cc(O)ccc2c(=O)c1c1ccccc1OC
• InChI: InChI=1S/C19H16O6/c1-3-24-19(22)18-16(12-6-4-5-7-14(12)23-2)17(21)13-9-8-11(20)10-15(13)25-18/h4-10,20H,3H2,1-2H3
• InChIKey: RQGFJUMWWJJAQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 7-hydroxy-3-(2-methoxyphenyl)-4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 7-hydroxy-3-(2-methoxyphenyl)-4-oxochromene-2-carboxylate

登记号

• PubChem SID: 164248480
• PubChem CID: 5310803

理论计算性质

• Acid pKa: 6.4241266
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1914914
• LogD (pH = 7.4): 2.2483666
• Log P: 3.2399936
• 摩尔折射率: 91.0073 cm^3
• 极化性: 34.70543 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 4
• 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