4-ethyl-7-[2-(4-fluorophenyl)-2-oxoethoxy]-8-methyl-2H-chromen-2-one

• ChemBase编号: 186440
• 分子式: C20H17FO4
• 平均质量: 340.3449832
• 单一同位素质量: 340.11108724
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)c1ccc(cc1)F
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H17FO4/c1-3-13-10-19(23)25-20-12(2)18(9-8-16(13)20)24-11-17(22)14-4-6-15(21)7-5-14/h4-10H,3,11H2,1-2H3
• InChIKey: RXFUAXNKLGVUJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-7-[2-(4-fluorophenyl)-2-oxoethoxy]-8-methyl-2H-chromen-2-one
• IUPAC传统名: 4-ethyl-7-[2-(4-fluorophenyl)-2-oxoethoxy]-8-methylchromen-2-one

登记号

• PubChem SID: 164242350
• PubChem CID: 883531

理论计算性质

• Acid pKa: 16.741573
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2579975
• LogD (pH = 7.4): 4.2579975
• Log P: 4.2579975
• 摩尔折射率: 92.0541 cm^3
• 极化性: 34.823833 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 5
• 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