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

• ChemBase编号: 230177
• 分子式: C18H15FO4
• 平均质量: 314.3077032
• 单一同位素质量: 314.09543718
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)Oc1c(F)cccc1
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)Oc1ccccc1F)C
• InChI: InChI=1S/C18H15FO4/c1-3-11-8-12-16(9-14(11)20)22-10(2)18(17(12)21)23-15-7-5-4-6-13(15)19/h4-9,20H,3H2,1-2H3
• InChIKey: CAMSHXAQAUZTCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methyl-4H-chromen-4-one
• IUPAC传统名: 6-ethyl-3-(2-fluorophenoxy)-7-hydroxy-2-methylchromen-4-one
• 别名: 6-Ethyl-3-(2-fluoro-phenoxy)-7-hydroxy-2-methyl-chromen-4-one

登记号

• MDL号: MFCD02660028
• PubChem SID: 164286087
• PubChem CID: 5415652

理论计算性质

• Acid pKa: 6.5830536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.191488
• LogD (pH = 7.4): 3.3661966
• Log P: 4.225708
• 摩尔折射率: 85.174 cm^3
• 极化性: 31.612156 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%