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

• ChemBase编号: 195398
• 分子式: C27H24O7
• 平均质量: 460.47526
• 单一同位素质量: 460.15220311
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(C(=O)OCC)c1ccccc1)cc2)Oc1c(OC)cccc1
• Canonical SMILES: CCOC(=O)C(c1ccccc1)Oc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1OC)C
• InChI: InChI=1S/C27H24O7/c1-4-31-27(29)26(18-10-6-5-7-11-18)33-19-14-15-20-23(16-19)32-17(2)25(24(20)28)34-22-13-9-8-12-21(22)30-3/h5-16,26H,4H2,1-3H3
• InChIKey: FKLXHSUDPGFIMB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251308
• PubChem CID: 2938832

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.0303535
• LogD (pH = 7.4): 5.0303535
• Log P: 5.0303535
• 摩尔折射率: 126.2211 cm^3
• 极化性: 48.63745 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds