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

• ChemBase编号: 201865
• 分子式: C20H18O7
• 平均质量: 370.35272
• 单一同位素质量: 370.10525292
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OC)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)occ(c2=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C20H18O7/c1-23-16-7-4-12(8-18(16)24-2)15-10-27-17-9-13(26-11-19(21)25-3)5-6-14(17)20(15)22/h4-10H,11H2,1-3H3
• InChIKey: MWCFUDSJTLMKJG-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257775
• PubChem CID: 1762406

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.488432
• LogD (pH = 7.4): 2.488432
• Log P: 2.488432
• 摩尔折射率: 95.9835 cm^3
• 极化性: 37.316326 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