ethyl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate

• ChemBase编号: 180923
• 分子式: C19H16O6
• 平均质量: 340.32674
• 单一同位素质量: 340.09468823
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=O)OCC)c1ccccc1
• Canonical SMILES: CCOC(=O)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C19H16O6/c1-2-23-18(22)11-24-13-8-14(20)19-15(21)10-16(25-17(19)9-13)12-6-4-3-5-7-12/h3-10,20H,2,11H2,1H3
• InChIKey: MBPIOQSSXQCACY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate
• IUPAC传统名: ethyl 2-[(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxy]acetate

登记号

• PubChem SID: 164236833
• PubChem CID: 5391731

理论计算性质

• Acid pKa: 8.547224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1364477
• LogD (pH = 7.4): 3.1071935
• Log P: 3.136834
• 摩尔折射率: 91.0176 cm^3
• 极化性: 34.707684 Å^3
• 极化表面积: 82.06 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