ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoate

• ChemBase编号: 256424
• 分子式: C15H16O5
• 平均质量: 276.28454
• 单一同位素质量: 276.09977361
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)O)CCC(=O)OCC
• Canonical SMILES: Cc1cc(=O)oc2c1cc(CCC(=O)OCC)c(c2)O
• InChI: InChI=1S/C15H16O5/c1-3-19-14(17)5-4-10-7-11-9(2)6-15(18)20-13(11)8-12(10)16/h6-8,16H,3-5H2,1-2H3
• InChIKey: AMBHHHSHKCNHDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoate
• IUPAC传统名: ethyl 3-(7-hydroxy-4-methyl-2-oxochromen-6-yl)propanoate
• 别名: ethyl 3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-6-yl)propanoate

登记号

• MDL号: MFCD09259069
• PubChem SID: 164312334
• PubChem CID: 24278914

理论计算性质

• Acid pKa: 7.6354556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3610606
• LogD (pH = 7.4): 2.166768
• Log P: 2.3642077
• 摩尔折射率: 73.2378 cm^3
• 极化性: 28.145788 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

理化性质

• 疏水性(logP): 2.738

产品相关信息

• 纯度: 95%