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

• ChemBase编号: 223725
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 354.1103383
• SMILES: c1(c(c(=O)oc2c1cc(OCC(=O)OC)cc2)c1ccc(cc1)OC)C
• Canonical SMILES: COC(=O)COc1ccc2c(c1)c(C)c(c(=O)o2)c1ccc(cc1)OC
• InChI: InChI=1S/C20H18O6/c1-12-16-10-15(25-11-18(21)24-3)8-9-17(16)26-20(22)19(12)13-4-6-14(23-2)7-5-13/h4-10H,11H2,1-3H3
• InChIKey: QWHYIWUEZQLIPK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279635
• PubChem CID: 7198726

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.059377
• LogD (pH = 7.4): 3.059377
• Log P: 3.059377
• 摩尔折射率: 94.0628 cm^3
• 极化性: 36.696335 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 6
• 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