5-hydroxy-7-[(3-oxobutan-2-yl)oxy]-2-phenyl-4H-chromen-4-one

• ChemBase编号: 202874
• 分子式: C19H16O5
• 平均质量: 324.32734
• 单一同位素质量: 324.09977361
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(C(=O)C)C)c1ccccc1
• Canonical SMILES: CC(=O)C(Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C19H16O5/c1-11(20)12(2)23-14-8-15(21)19-16(22)10-17(24-18(19)9-14)13-6-4-3-5-7-13/h3-10,12,21H,1-2H3
• InChIKey: PHMNRRVOPYEBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-7-[(3-oxobutan-2-yl)oxy]-2-phenyl-4H-chromen-4-one
• IUPAC传统名: 5-hydroxy-7-[(3-oxobutan-2-yl)oxy]-2-phenylchromen-4-one

登记号

• PubChem SID: 164258784
• PubChem CID: 5729299

理论计算性质

• Acid pKa: 8.5462885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5321345
• LogD (pH = 7.4): 3.5028195
• Log P: 3.5325215
• 摩尔折射率: 89.5449 cm^3
• 极化性: 33.994358 Å^3
• 极化表面积: 72.83 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