7-hydroxy-2,8-dimethyl-3-(2-methylphenyl)-4H-chromen-4-one

• ChemBase编号: 230171
• 分子式: C18H16O3
• 平均质量: 280.31784
• 单一同位素质量: 280.10994437
• SMILES: c1(c(=O)c2c(oc1C)c(c(cc2)O)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1c(C)oc2c(c1=O)ccc(c2C)O
• InChI: InChI=1S/C18H16O3/c1-10-6-4-5-7-13(10)16-12(3)21-18-11(2)15(19)9-8-14(18)17(16)20/h4-9,19H,1-3H3
• InChIKey: CSIFUJKVADHCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-2,8-dimethyl-3-(2-methylphenyl)-4H-chromen-4-one
• IUPAC传统名: 7-hydroxy-2,8-dimethyl-3-(2-methylphenyl)chromen-4-one
• 别名: 7-Hydroxy-2,8-dimethyl-3-o-tolyl-chromen-4-one

登记号

• MDL号: MFCD01995516
• PubChem SID: 164286081
• PubChem CID: 5412995

理论计算性质

• Acid pKa: 6.9093523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2464285
• LogD (pH = 7.4): 3.6593027
• Log P: 4.2629185
• 摩尔折射率: 83.6226 cm^3
• 极化性: 31.244717 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%