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

• ChemBase编号: 230164
• 分子式: C18H14ClFO3
• 平均质量: 332.7533632
• 单一同位素质量: 332.06155021
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)c1c(Cl)cccc1F
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)c1c(F)cccc1Cl)C
• InChI: InChI=1S/C18H14ClFO3/c1-3-10-7-11-15(8-14(10)21)23-9(2)16(18(11)22)17-12(19)5-4-6-13(17)20/h4-8,21H,3H2,1-2H3
• InChIKey: XZTZOZVNABCBRE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03146327
• PubChem SID: 164286074
• PubChem CID: 5840927

理论计算性质

• Acid pKa: 6.7180433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.915466
• LogD (pH = 7.4): 4.1905346
• Log P: 4.9408126
• 摩尔折射率: 88.2036 cm^3
• 极化性: 32.89467 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%