ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate

• ChemBase编号: 59597
• 分子式: C15H16O5
• 平均质量: 276.28454
• 单一同位素质量: 276.09977361
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C15H16O5/c1-3-19-14(17)7-6-12-9(2)11-5-4-10(16)8-13(11)20-15(12)18/h4-5,8,16H,3,6-7H2,1-2H3
• InChIKey: JFRVIXNRVMZXFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate
• IUPAC传统名: ethyl 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoate
• 别名: Ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanoate

登记号

• MDL号: MFCD02331313
• PubChem SID: 162064360
• PubChem CID: 5351036

理论计算性质

• Acid pKa: 7.7759285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.244057
• LogD (pH = 7.4): 2.094957
• Log P: 2.246337
• 摩尔折射率: 72.5537 cm^3
• 极化性: 28.148018 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds