5-hydroxy-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2-phenyl-4H-chromen-4-one

• ChemBase编号: 186803
• 分子式: C24H18O5
• 平均质量: 386.39672
• 单一同位素质量: 386.11542368
• SMILES: c12c(=O)cc(oc1cc(cc2O)O[C@H](C(=O)c1ccccc1)C)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)[C@@H](Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)C
• InChI: InChI=1S/C24H18O5/c1-15(24(27)17-10-6-3-7-11-17)28-18-12-19(25)23-20(26)14-21(29-22(23)13-18)16-8-4-2-5-9-16/h2-15,25H,1H3/t15-/m0/s1
• InChIKey: XGECAUJLYBOZFH-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2-phenyl-4H-chromen-4-one
• IUPAC传统名: 5-hydroxy-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2-phenylchromen-4-one

登记号

• PubChem SID: 164242713
• PubChem CID: 5572938

理论计算性质

• Acid pKa: 8.545774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9567475
• LogD (pH = 7.4): 4.927399
• Log P: 4.957135
• 摩尔折射率: 109.8109 cm^3
• 极化性: 41.71622 Å^3
• 极化表面积: 72.83 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