methyl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}propanoate

• ChemBase编号: 213633
• 分子式: C22H22O7
• 平均质量: 398.40588
• 单一同位素质量: 398.13655304
• SMILES: c1(c(c2c(oc1=O)ccc(c2)OC(C(=O)OC)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COC(=O)C(Oc1ccc2c(c1)c(C)c(c(=O)o2)c1cc(OC)ccc1OC)C
• InChI: InChI=1S/C22H22O7/c1-12-16-11-15(28-13(2)21(23)27-5)7-9-19(16)29-22(24)20(12)17-10-14(25-3)6-8-18(17)26-4/h6-11,13H,1-5H3
• InChIKey: CMTDJPKTGMCUMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl]oxy}propanoate
• IUPAC传统名: methyl 2-{[3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl]oxy}propanoate

登记号

• PubChem SID: 164269543
• PubChem CID: 4868645

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4704697
• LogD (pH = 7.4): 3.4704697
• Log P: 3.4704697
• 摩尔折射率: 105.0199 cm^3
• 极化性: 41.069134 Å^3
• 极化表面积: 80.29 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