7-(acetyloxy)-3-(4-ethylphenoxy)-4-oxo-4H-chromen-5-yl acetate

• ChemBase编号: 184031
• 分子式: C21H18O7
• 平均质量: 382.36342
• 单一同位素质量: 382.10525292
• SMILES: c12c(=O)c(coc1cc(cc2OC(=O)C)OC(=O)C)Oc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Oc1coc2c(c1=O)c(OC(=O)C)cc(c2)OC(=O)C
• InChI: InChI=1S/C21H18O7/c1-4-14-5-7-15(8-6-14)28-19-11-25-17-9-16(26-12(2)22)10-18(27-13(3)23)20(17)21(19)24/h5-11H,4H2,1-3H3
• InChIKey: OWFGHRACLHAPNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(acetyloxy)-3-(4-ethylphenoxy)-4-oxo-4H-chromen-5-yl acetate
• IUPAC传统名: 7-(acetyloxy)-3-(4-ethylphenoxy)-4-oxochromen-5-yl acetate

登记号

• PubChem SID: 164239941
• PubChem CID: 1778775

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3990207
• LogD (pH = 7.4): 3.3990207
• Log P: 3.3990207
• 摩尔折射率: 99.4224 cm^3
• 极化性: 38.386387 Å^3
• 极化表面积: 88.13 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