2-methylpropyl 2-{[3-(4-ethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 193715
• 分子式: C23H24O6
• 平均质量: 396.43306
• 单一同位素质量: 396.15728849
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC(C)C)cc2)Oc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=O)OCC(C)C
• InChI: InChI=1S/C23H24O6/c1-4-16-5-7-17(8-6-16)29-21-13-27-20-11-18(9-10-19(20)23(21)25)26-14-22(24)28-12-15(2)3/h5-11,13,15H,4,12,14H2,1-3H3
• InChIKey: UBAJYAALVSRCJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl 2-{[3-(4-ethylphenoxy)-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: 2-methylpropyl 2-{[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164249625
• PubChem CID: 1188452

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.895008
• LogD (pH = 7.4): 4.895008
• Log P: 4.895008
• 摩尔折射率: 108.2187 cm^3
• 极化性: 41.978817 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 9
• 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