2-{[3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid

• ChemBase编号: 184429
• 分子式: C18H13FO5
• 平均质量: 328.2912232
• 单一同位素质量: 328.07470174
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)O)cc2)c1ccc(cc1)F
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H13FO5/c1-10-17(11-2-4-12(19)5-3-11)18(22)14-7-6-13(8-15(14)24-10)23-9-16(20)21/h2-8H,9H2,1H3,(H,20,21)
• InChIKey: DNYWQKFRDCKTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetic acid
• IUPAC传统名: {[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy}acetic acid

登记号

• PubChem SID: 164240339
• PubChem CID: 928664

理论计算性质

• Acid pKa: 3.0031478
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54294854
• LogD (pH = 7.4): -0.4715621
• Log P: 3.002655
• 摩尔折射率: 84.3235 cm^3
• 极化性: 31.711582 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds