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

• ChemBase编号: 190985
• 分子式: C22H22O6
• 平均质量: 382.40648
• 单一同位素质量: 382.14163842
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC(C)C)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OCC(=O)OCC(C)C
• InChI: InChI=1S/C22H22O6/c1-14(2)11-28-21(23)13-26-15-8-9-17-20(10-15)27-12-18(22(17)24)16-6-4-5-7-19(16)25-3/h4-10,12,14H,11,13H2,1-3H3
• InChIKey: CQHXLCYZVNWOPX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246895
• PubChem CID: 1183002

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8904064
• LogD (pH = 7.4): 3.8904064
• Log P: 3.8904064
• 摩尔折射率: 103.2645 cm^3
• 极化性: 40.287445 Å^3
• 极化表面积: 71.06 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