methyl 2-{[3-(3-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 182075
• 分子式: C20H18O7
• 平均质量: 370.35272
• 单一同位素质量: 370.10525292
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OC)cc2)Oc1cc(OC)ccc1
• Canonical SMILES: COC(=O)COc1ccc2c(c1)oc(c(c2=O)Oc1cccc(c1)OC)C
• InChI: InChI=1S/C20H18O7/c1-12-20(27-15-6-4-5-13(9-15)23-2)19(22)16-8-7-14(10-17(16)26-12)25-11-18(21)24-3/h4-10H,11H2,1-3H3
• InChIKey: PFCDBQFICFKPKH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237985
• PubChem CID: 982009

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7371163
• LogD (pH = 7.4): 2.7371163
• Log P: 2.7371163
• 摩尔折射率: 97.1146 cm^3
• 极化性: 37.24847 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 7
• 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