3-(4-fluorophenoxy)-8-methyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase编号: 181923
• 分子式: C18H13FO5
• 平均质量: 328.2912232
• 单一同位素质量: 328.07470174
• SMILES: c12c(occ(c1=O)Oc1ccc(F)cc1)c(c(OC(=O)C)cc2)C
• Canonical SMILES: CC(=O)Oc1ccc2c(c1C)occ(c2=O)Oc1ccc(cc1)F
• InChI: InChI=1S/C18H13FO5/c1-10-15(23-11(2)20)8-7-14-17(21)16(9-22-18(10)14)24-13-5-3-12(19)4-6-13/h3-9H,1-2H3
• InChIKey: DHWKNTSDDLNJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenoxy)-8-methyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC传统名: 3-(4-fluorophenoxy)-8-methyl-4-oxochromen-7-yl acetate

登记号

• PubChem SID: 164237833
• PubChem CID: 854187

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.489893
• LogD (pH = 7.4): 3.489893
• Log P: 3.489893
• 摩尔折射率: 83.9054 cm^3
• 极化性: 31.796844 Å^3
• 极化表面积: 61.83 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: Rare Derivatives of Natural Compounds