methyl 4-oxo-4H-chromene-2-carboxylate

• ChemBase编号: 119956
• 分子式: C11H8O4
• 平均质量: 204.17882
• 单一同位素质量: 204.04225874
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C11H8O4/c1-14-11(13)10-6-8(12)7-4-2-3-5-9(7)15-10/h2-6H,1H3
• InChIKey: WNVKMIHNAHIVDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-oxo-4H-chromene-2-carboxylate
• IUPAC传统名: methyl 4-oxochromene-2-carboxylate
• 别名: methyl 4-oxo-4H-chromene-2-carboxylate

登记号

• PubChem SID: 162108212
• PubChem CID: 29057

理论计算性质

• Acid pKa: 12.01876
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6763345
• LogD (pH = 7.4): 1.676336
• Log P: 1.6763345
• 摩尔折射率: 53.3625 cm^3
• 极化性: 20.092516 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true