7-(acetyloxy)-3-(4-fluorophenyl)-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase编号: 182062
• 分子式: C18H11FO6
• 平均质量: 342.2747432
• 单一同位素质量: 342.05396629
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)C)cc2)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C18H11FO6/c1-9(20)24-12-6-7-13-14(8-12)25-17(18(22)23)15(16(13)21)10-2-4-11(19)5-3-10/h2-8H,1H3,(H,22,23)
• InChIKey: JXCJQLPSLWFBFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(acetyloxy)-3-(4-fluorophenyl)-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC传统名: 7-(acetyloxy)-3-(4-fluorophenyl)-4-oxochromene-2-carboxylic acid

登记号

• PubChem SID: 164237972
• PubChem CID: 927906

理论计算性质

• Acid pKa: 1.6530162
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.69054157
• LogD (pH = 7.4): -0.81251043
• Log P: 2.7151577
• 摩尔折射率: 84.3943 cm^3
• 极化性: 31.8398 Å^3
• 极化表面积: 89.9 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