6-ethyl-7-hydroxy-2-methyl-3-phenoxy-4H-chromen-4-one

• ChemBase编号: 230172
• 分子式: C18H16O4
• 平均质量: 296.31724
• 单一同位素质量: 296.10485899
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)O)Oc1ccccc1
• Canonical SMILES: CCc1cc2c(cc1O)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C18H16O4/c1-3-12-9-14-16(10-15(12)19)21-11(2)18(17(14)20)22-13-7-5-4-6-8-13/h4-10,19H,3H2,1-2H3
• InChIKey: MJBHJEHTWKAGPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-7-hydroxy-2-methyl-3-phenoxy-4H-chromen-4-one
• IUPAC传统名: 6-ethyl-7-hydroxy-2-methyl-3-phenoxychromen-4-one
• 别名: 6-Ethyl-7-hydroxy-2-methyl-3-phenoxy-chromen-4-one

登记号

• MDL号: MFCD00839673
• PubChem SID: 164286082
• PubChem CID: 5310628

理论计算性质

• Acid pKa: 6.5834446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0488153
• LogD (pH = 7.4): 3.2238162
• Log P: 4.0830064
• 摩尔折射率: 84.9576 cm^3
• 极化性: 31.923756 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%