ethyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}-2-phenylacetate

• ChemBase编号: 196196
• 分子式: C24H24O7
• 平均质量: 424.44316
• 单一同位素质量: 424.15220311
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)OCC)c1ccccc1)C)CC(=O)OC
• Canonical SMILES: CCOC(=O)C(c1ccccc1)Oc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C24H24O7/c1-5-29-24(27)22(16-9-7-6-8-10-16)30-19-12-11-17-14(2)18(13-20(25)28-4)23(26)31-21(17)15(19)3/h6-12,22H,5,13H2,1-4H3
• InChIKey: RPPXQTGHESHQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxo-2H-chromen-7-yl]oxy}-2-phenylacetate
• IUPAC传统名: ethyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}-2-phenylacetate

登记号

• PubChem SID: 164252106
• PubChem CID: 2955561

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0213904
• LogD (pH = 7.4): 4.0213904
• Log P: 4.0213904
• 摩尔折射率: 112.6878 cm^3
• 极化性: 44.01641 Å^3
• 极化表面积: 88.13 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