7-hydroxy-2-methyl-3-(2-methylphenyl)-4H-chromen-4-one

• ChemBase编号: 230170
• 分子式: C17H14O3
• 平均质量: 266.29126
• 单一同位素质量: 266.09429431
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)c1c(C)cccc1
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)c1ccccc1C)C
• InChI: InChI=1S/C17H14O3/c1-10-5-3-4-6-13(10)16-11(2)20-15-9-12(18)7-8-14(15)17(16)19/h3-9,18H,1-2H3
• InChIKey: ZGYGAINWBYACRH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01995515
• PubChem SID: 164286080
• PubChem CID: 5310624

理论计算性质

• Acid pKa: 6.469176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7055345
• LogD (pH = 7.4): 2.7955575
• Log P: 3.7494972
• 摩尔折射率: 78.5814 cm^3
• 极化性: 29.477186 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%