methyl 4-{[7-(2-methoxy-2-oxoethoxy)-2-methyl-4-oxo-4H-chromen-3-yl]oxy}benzoate

• ChemBase编号: 199881
• 分子式: C21H18O8
• 平均质量: 398.36282
• 单一同位素质量: 398.10016754
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OC)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1ccc(cc1)C(=O)OC)C
• InChI: InChI=1S/C21H18O8/c1-12-20(29-14-6-4-13(5-7-14)21(24)26-3)19(23)16-9-8-15(10-17(16)28-12)27-11-18(22)25-2/h4-10H,11H2,1-3H3
• InChIKey: PXJLGLLFCMXQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[7-(2-methoxy-2-oxoethoxy)-2-methyl-4-oxo-4H-chromen-3-yl]oxy}benzoate
• IUPAC传统名: methyl 4-{[7-(2-methoxy-2-oxoethoxy)-2-methyl-4-oxochromen-3-yl]oxy}benzoate

登记号

• PubChem SID: 164255791
• PubChem CID: 1756526

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8982644
• LogD (pH = 7.4): 2.8982644
• Log P: 2.8982644
• 摩尔折射率: 102.6767 cm^3
• 极化性: 39.18474 Å^3
• 极化表面积: 97.36 Å^2
• 可自由旋转的化学键: 8
• 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