6-hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-chromen-2-one

• ChemBase编号: 223058
• 分子式: C17H14O4
• 平均质量: 282.29066
• 单一同位素质量: 282.08920893
• SMILES: c1(c(c(=O)oc2c1cc(cc2)O)c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)c1c(=O)oc2c(c1C)cc(cc2)O
• InChI: InChI=1S/C17H14O4/c1-10-14-9-12(18)5-8-15(14)21-17(19)16(10)11-3-6-13(20-2)7-4-11/h3-9,18H,1-2H3
• InChIKey: PBZOEMVWHYQVAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-chromen-2-one
• IUPAC传统名: 6-hydroxy-3-(4-methoxyphenyl)-4-methylchromen-2-one
• 别名: 6-hydroxy-3-(4-methoxyphenyl)-4-methyl-2H-chromen-2-one

登记号

• MDL号: MFCD02093199
• PubChem SID: 164278968
• PubChem CID: 688948

理论计算性质

• Acid pKa: 9.35737
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2895455
• LogD (pH = 7.4): 3.2848692
• Log P: 3.2896054
• 摩尔折射率: 78.7268 cm^3
• 极化性: 30.3151 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.849

产品相关信息

• 纯度: 95%
• 分类: Derivatives & analogs of Natural Compounds