3-(2,5-dimethoxyphenyl)-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase编号: 212104
• 分子式: C21H20O5
• 平均质量: 352.3805
• 单一同位素质量: 352.13107374
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCC(=C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1cc2ccc(cc2oc1=O)OCC(=C)C)OC
• InChI: InChI=1S/C21H20O5/c1-13(2)12-25-16-6-5-14-9-18(21(22)26-20(14)11-16)17-10-15(23-3)7-8-19(17)24-4/h5-11H,1,12H2,2-4H3
• InChIKey: WMYYJWYAUMLZFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

登记号

• PubChem SID: 164268014
• PubChem CID: 4839795

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9530447
• LogD (pH = 7.4): 3.9530447
• Log P: 3.9530447
• 摩尔折射率: 98.835 cm^3
• 极化性: 38.19065 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 6
• 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