ethyl 3-(4,8-dimethyl-2-oxo-7-propoxy-2H-chromen-3-yl)propanoate

• ChemBase编号: 195836
• 分子式: C19H24O5
• 平均质量: 332.39086
• 单一同位素质量: 332.16237387
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCCC)C)CCC(=O)OCC
• Canonical SMILES: CCCOc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)OCC
• InChI: InChI=1S/C19H24O5/c1-5-11-23-16-9-7-14-12(3)15(8-10-17(20)22-6-2)19(21)24-18(14)13(16)4/h7,9H,5-6,8,10-11H2,1-4H3
• InChIKey: DTBFITSNCALZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(4,8-dimethyl-2-oxo-7-propoxy-2H-chromen-3-yl)propanoate
• IUPAC传统名: ethyl 3-(4,8-dimethyl-2-oxo-7-propoxychromen-3-yl)propanoate

登记号

• PubChem SID: 164251746
• PubChem CID: 1799496

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7849827
• LogD (pH = 7.4): 3.7849827
• Log P: 3.7849827
• 摩尔折射率: 91.3498 cm^3
• 极化性: 35.487846 Å^3
• 极化表面积: 61.83 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