methyl 2-{[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate

• ChemBase编号: 223228
• 分子式: C21H20O7
• 平均质量: 384.3793
• 单一同位素质量: 384.12090298
• SMILES: c1(c(c2c(oc1=O)ccc(c2)OCC(=O)OC)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)COc1ccc2c(c1)c(C)c(c(=O)o2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H20O7/c1-12-15-10-14(27-11-19(22)26-4)6-8-16(15)28-21(23)20(12)13-5-7-17(24-2)18(9-13)25-3/h5-10H,11H2,1-4H3
• InChIKey: JDYKWKHQQIWIHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}acetate
• IUPAC传统名: methyl 2-{[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl]oxy}acetate

登记号

• PubChem SID: 164279138
• PubChem CID: 7198735

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9017055
• LogD (pH = 7.4): 2.9017055
• Log P: 2.9017055
• 摩尔折射率: 100.526 cm^3
• 极化性: 39.23449 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