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

• ChemBase编号: 196799
• 分子式: C18H20O7
• 平均质量: 348.3472
• 单一同位素质量: 348.12090298
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)OCC)C)CC(=O)OC
• Canonical SMILES: CCOC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)OC
• InChI: InChI=1S/C18H20O7/c1-5-23-16(20)9-24-14-7-6-12-10(2)13(8-15(19)22-4)18(21)25-17(12)11(14)3/h6-7H,5,8-9H2,1-4H3
• InChIKey: ICSSFNTXTKLQBQ-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}acetate
• IUPAC传统名: ethyl 2-{[3-(2-methoxy-2-oxoethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164252709
• PubChem CID: 907394

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0849612
• LogD (pH = 7.4): 2.0849612
• Log P: 2.0849612
• 摩尔折射率: 88.3299 cm^3
• 极化性: 34.485767 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 8
• 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