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

• ChemBase编号: 230176
• 分子式: C18H15FO3
• 平均质量: 298.3083032
• 单一同位素质量: 298.10052256
• SMILES: c1(=O)c(c(oc2c1cc(c(c2)O)CC)C)c1ccc(cc1)F
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H15FO3/c1-3-11-8-14-16(9-15(11)20)22-10(2)17(18(14)21)12-4-6-13(19)7-5-12/h4-9,20H,3H2,1-2H3
• InChIKey: WRWNBQMKTFDKJM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02660002
• PubChem SID: 164286086
• PubChem CID: 5408592

理论计算性质

• Acid pKa: 6.7275224
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3119526
• LogD (pH = 7.4): 3.5940099
• Log P: 4.3367677
• 摩尔折射率: 83.3988 cm^3
• 极化性: 30.977154 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%