prop-2-en-1-yl 2-{[3-(2-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase编号: 194909
• 分子式: C22H20O6
• 平均质量: 380.3906
• 单一同位素质量: 380.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OCC=C)cc2)c1c(OC)cccc1
• Canonical SMILES: C=CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccccc1OC)C
• InChI: InChI=1S/C22H20O6/c1-4-11-26-20(23)13-27-15-9-10-17-19(12-15)28-14(2)21(22(17)24)16-7-5-6-8-18(16)25-3/h4-10,12H,1,11,13H2,2-3H3
• InChIKey: RXIDBZWCBVRUMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl 2-{[3-(2-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC传统名: prop-2-en-1-yl 2-{[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxy}acetate

登记号

• PubChem SID: 164250819
• PubChem CID: 1798433

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5794258
• LogD (pH = 7.4): 3.5794258
• Log P: 3.5794258
• 摩尔折射率: 104.5021 cm^3
• 极化性: 40.042934 Å^3
• 极化表面积: 71.06 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