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

• ChemBase编号: 195583
• 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)OC(C)C)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OC(C)C
• InChI: InChI=1S/C19H24O5/c1-6-22-17(20)10-8-15-12(4)14-7-9-16(23-11(2)3)13(5)18(14)24-19(15)21/h7,9,11H,6,8,10H2,1-5H3
• InChIKey: YSDOQNSGXBNLAX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251493
• PubChem CID: 907178

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6790354
• LogD (pH = 7.4): 3.6790354
• Log P: 3.6790354
• 摩尔折射率: 91.2446 cm^3
• 极化性: 35.487713 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 7
• 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