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

• ChemBase编号: 185515
• 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)OC(C(=O)OC)C)c1ccccc1
• Canonical SMILES: COC(=O)C(Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C19H16O6/c1-11(19(22)23-2)24-13-8-14(20)18-15(21)10-16(25-17(18)9-13)12-6-4-3-5-7-12/h3-11,20H,1-2H3
• InChIKey: RZWLAEPYQHSUFO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241425
• PubChem CID: 5725847

理论计算性质

• Acid pKa: 8.542852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3483999
• LogD (pH = 7.4): 3.3188603
• Log P: 3.3487902
• 摩尔折射率: 90.7629 cm^3
• 极化性: 34.70753 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 5
• 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