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

• ChemBase编号: 183581
• 分子式: C19H16O4
• 平均质量: 308.32794
• 单一同位素质量: 308.10485899
• SMILES: c12c(=O)cc(oc1cc(cc2O)OCC(=C)C)c1ccccc1
• Canonical SMILES: CC(=C)COc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1
• InChI: InChI=1S/C19H16O4/c1-12(2)11-22-14-8-15(20)19-16(21)10-17(23-18(19)9-14)13-6-4-3-5-7-13/h3-10,20H,1,11H2,2H3
• InChIKey: PDNOGDKAVIGMCM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164239491
• PubChem CID: 5350858

理论计算性质

• Acid pKa: 8.554981
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.13038
• LogD (pH = 7.4): 4.101626
• Log P: 4.1307597
• 摩尔折射率: 88.86 cm^3
• 极化性: 33.67135 Å^3
• 极化表面积: 55.76 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