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

• ChemBase编号: 195981
• 分子式: C18H22O5
• 平均质量: 318.36428
• 单一同位素质量: 318.1467238
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCC
• InChI: InChI=1S/C18H22O5/c1-5-21-15-9-7-13-11(3)14(8-10-16(19)22-6-2)18(20)23-17(13)12(15)4/h7,9H,5-6,8,10H2,1-4H3
• InChIKey: NSTPCVGAJFKKJZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251891
• PubChem CID: 907252

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2624605
• LogD (pH = 7.4): 3.2624605
• Log P: 3.2624605
• 摩尔折射率: 86.8258 cm^3
• 极化性: 33.650494 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