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

• ChemBase编号: 230155
• 分子式: C16H11FO4
• 平均质量: 286.2545432
• 单一同位素质量: 286.06413705
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)O)Oc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)O
• InChI: InChI=1S/C16H11FO4/c1-9-16(21-12-5-2-10(17)3-6-12)15(19)13-7-4-11(18)8-14(13)20-9/h2-8,18H,1H3
• InChIKey: PZWFKHRCXBIDHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxy)-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC传统名: 3-(4-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one
• 别名: 3-(4-Fluoro-phenoxy)-7-hydroxy-2-methyl-chromen-4-one

登记号

• MDL号: MFCD00630435
• PubChem SID: 164286065
• PubChem CID: 5711115

理论计算性质

• Acid pKa: 6.3242474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2075279
• LogD (pH = 7.4): 2.1922987
• Log P: 3.267718
• 摩尔折射率: 75.5318 cm^3
• 极化性: 28.022114 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): 3.852

产品相关信息

• 纯度: 95%