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

• ChemBase编号: 196988
• 分子式: C28H26O7
• 平均质量: 474.50184
• 单一同位素质量: 474.16785317
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(C(=O)OCC)c1ccccc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOC(=O)C(c1ccccc1)Oc1ccc2c(c1)oc(c(c2=O)c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C28H26O7/c1-5-33-28(30)27(18-9-7-6-8-10-18)35-20-12-13-21-23(16-20)34-17(2)25(26(21)29)19-11-14-22(31-3)24(15-19)32-4/h6-16,27H,5H2,1-4H3
• InChIKey: LBDXGQWAPDSKEV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252898
• PubChem CID: 2937364

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.9837418
• LogD (pH = 7.4): 4.9837418
• Log P: 4.9837418
• 摩尔折射率: 130.9091 cm^3
• 极化性: 50.543983 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 9
• 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