methyl 2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 119753
• 分子式: C15H16O5
• 平均质量: 276.28454
• 单一同位素质量: 276.09977361
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C15H16O5/c1-8-10-5-6-12(18-3)9(2)14(10)20-15(17)11(8)7-13(16)19-4/h5-6H,7H2,1-4H3
• InChIKey: OELIOHSMZRDCTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
• 别名: methyl 2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetate

登记号

• PubChem SID: 162107894
• PubChem CID: 907506

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1042757
• LogD (pH = 7.4): 2.1042757
• Log P: 2.1042757
• 摩尔折射率: 72.7276 cm^3
• 极化性: 28.144806 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