ethyl 3-{4,8-dimethyl-2-oxo-7-[2-oxo-2-(propan-2-yloxy)ethoxy]-2H-chromen-3-yl}propanoate

• ChemBase编号: 198201
• 分子式: C21H26O7
• 平均质量: 390.42694
• 单一同位素质量: 390.16785317
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)OC(C)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC(=O)OC(C)C
• InChI: InChI=1S/C21H26O7/c1-6-25-18(22)10-8-16-13(4)15-7-9-17(14(5)20(15)28-21(16)24)26-11-19(23)27-12(2)3/h7,9,12H,6,8,10-11H2,1-5H3
• InChIKey: JNTXLVFTRFVVEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-{4,8-dimethyl-2-oxo-7-[2-oxo-2-(propan-2-yloxy)ethoxy]-2H-chromen-3-yl}propanoate
• IUPAC传统名: ethyl 3-[7-(2-isopropoxy-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate

登记号

• PubChem SID: 164254111
• PubChem CID: 1752687

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3029127
• LogD (pH = 7.4): 3.3029127
• Log P: 3.3029127
• 摩尔折射率: 102.0983 cm^3
• 极化性: 39.97894 Å^3
• 极化表面积: 88.13 Å^2
• 可自由旋转的化学键: 10
• 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