methyl 2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetate

• ChemBase编号: 119803
• 分子式: C14H16O5
• 平均质量: 264.27384
• 单一同位素质量: 264.09977361
• SMILES: c12c(C(=O)CC(O1)(C)C)ccc(c2)OCC(=O)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C14H16O5/c1-14(2)7-11(15)10-5-4-9(6-12(10)19-14)18-8-13(16)17-3/h4-6H,7-8H2,1-3H3
• InChIKey: ZBDLJPRNMKLOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetate
• IUPAC传统名: methyl 2-[(2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetate
• 别名: methyl 2-((2,2-dimethyl-4-oxochroman-7-yl)oxy)acetate

登记号

• PubChem SID: 162107923
• PubChem CID: 15616950

理论计算性质

• Acid pKa: 15.171036
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4749216
• LogD (pH = 7.4): 1.4749216
• Log P: 1.4749216
• 摩尔折射率: 67.4382 cm^3
• 极化性: 26.549816 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true