ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate

• ChemBase编号: 59560
• 分子式: C16H18O5
• 平均质量: 290.31112
• 单一同位素质量: 290.11542368
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)OCC
• Canonical SMILES: Cc1c(CCC(=O)OCC)c(=O)oc2c1ccc(c2C)O
• InChI: InChI=1S/C16H18O5/c1-4-20-14(18)8-6-12-9(2)11-5-7-13(17)10(3)15(11)21-16(12)19/h5,7,17H,4,6,8H2,1-3H3
• InChIKey: OQZCNKKWUHVSSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate
• IUPAC传统名: ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoate
• 别名: Ethyl 3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanoate

登记号

• MDL号: MFCD03848125
• PubChem SID: 162064323
• PubChem CID: 5417098

理论计算性质

• Acid pKa: 8.221885
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.75894
• LogD (pH = 7.4): 2.6991801
• Log P: 2.7597582
• 摩尔折射率: 77.5949 cm^3
• 极化性: 29.909164 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