ethyl 3-[7-(3,3-dimethyl-2-oxobutoxy)-4-methyl-2-oxo-2H-chromen-3-yl]propanoate

• ChemBase编号: 196845
• 分子式: C21H26O6
• 平均质量: 374.42754
• 单一同位素质量: 374.17293855
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)C(C)(C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)C(C)(C)C
• InChI: InChI=1S/C21H26O6/c1-6-25-19(23)10-9-16-13(2)15-8-7-14(11-17(15)27-20(16)24)26-12-18(22)21(3,4)5/h7-8,11H,6,9-10,12H2,1-5H3
• InChIKey: DDKPLNZGUOAZNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[7-(3,3-dimethyl-2-oxobutoxy)-4-methyl-2-oxo-2H-chromen-3-yl]propanoate
• IUPAC传统名: ethyl 3-[7-(3,3-dimethyl-2-oxobutoxy)-4-methyl-2-oxochromen-3-yl]propanoate

登记号

• PubChem SID: 164252755
• PubChem CID: 1749755

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9993763
• LogD (pH = 7.4): 3.9993763
• Log P: 3.9993763
• 摩尔折射率: 100.3741 cm^3
• 极化性: 39.331993 Å^3
• 极化表面积: 78.9 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