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

• ChemBase编号: 198233
• 分子式: C22H22O5
• 平均质量: 366.40708
• 单一同位素质量: 366.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1
• InChI: InChI=1S/C22H22O5/c1-3-25-21(23)12-11-19-15(2)18-10-9-17(13-20(18)27-22(19)24)26-14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3
• InChIKey: HFUMKJYEUDSDIZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254143
• PubChem CID: 1752744

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.116704
• LogD (pH = 7.4): 4.116704
• Log P: 4.116704
• 摩尔折射率: 101.6486 cm^3
• 极化性: 39.61818 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