6-ethyl-7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one

• ChemBase编号: 230173
• 分子式: C18H16O3
• 平均质量: 280.31784
• 单一同位素质量: 280.10994437
• SMILES: c1(=O)c(c(oc2c1cc(c(c2)O)CC)C)c1ccccc1
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccccc1)C
• InChI: InChI=1S/C18H16O3/c1-3-12-9-14-16(10-15(12)19)21-11(2)17(18(14)20)13-7-5-4-6-8-13/h4-10,19H,3H2,1-2H3
• InChIKey: GRDQXLAYZCAPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-7-hydroxy-2-methyl-3-phenyl-4H-chromen-4-one
• IUPAC传统名: 6-ethyl-7-hydroxy-2-methyl-3-phenylchromen-4-one
• 别名: 6-Ethyl-7-hydroxy-2-methyl-3-phenyl-chromen-4-one

登记号

• MDL号: MFCD02161601
• PubChem SID: 164286083
• PubChem CID: 5657272

理论计算性质

• Acid pKa: 6.7274337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1692457
• LogD (pH = 7.4): 3.4512377
• Log P: 4.1940656
• 摩尔折射率: 83.1824 cm^3
• 极化性: 31.320147 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%