methyl 2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetate

• ChemBase编号: 119762
• 分子式: C15H16O5
• 平均质量: 276.28454
• 单一同位素质量: 276.09977361
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)OC)C
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)C
• InChI: InChI=1S/C15H16O5/c1-8-5-11(18-3)14-9(2)10(7-13(16)19-4)15(17)20-12(14)6-8/h5-6H,7H2,1-4H3
• InChIKey: APSIZFDHWDCUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetate
• IUPAC传统名: methyl 2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetate
• 别名: methyl 2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetate

登记号

• PubChem SID: 162107900
• PubChem CID: 16394693

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: 28.144882 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds