6-acetyl-4-ethyl-5-hydroxy-7-methyl-2H-chromen-2-one

• ChemBase编号: 220666
• 分子式: C14H14O4
• 平均质量: 246.25856
• 单一同位素质量: 246.08920893
• SMILES: c12c(c(c(cc2oc(=O)cc1CC)C)C(=O)C)O
• Canonical SMILES: CCc1cc(=O)oc2c1c(O)c(c(c2)C)C(=O)C
• InChI: InChI=1S/C14H14O4/c1-4-9-6-11(16)18-10-5-7(2)12(8(3)15)14(17)13(9)10/h5-6,17H,4H2,1-3H3
• InChIKey: KQEUQJGEPXQWAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-acetyl-4-ethyl-5-hydroxy-7-methyl-2H-chromen-2-one
• IUPAC传统名: 6-acetyl-4-ethyl-5-hydroxy-7-methylchromen-2-one

登记号

• PubChem SID: 164276576
• PubChem CID: 42506682

理论计算性质

• Acid pKa: 8.31348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.944165
• LogD (pH = 7.4): 2.8952396
• Log P: 2.9448264
• 摩尔折射率: 67.8565 cm^3
• 极化性: 25.502563 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 2
• 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