3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl acetate

• ChemBase编号: 211826
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 354.1103383
• SMILES: c1(c(c2c(oc1=O)ccc(c2)OC(=O)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)cc(cc2)OC(=O)C)OC
• InChI: InChI=1S/C20H18O6/c1-11-15-10-14(25-12(2)21)6-8-18(15)26-20(22)19(11)16-9-13(23-3)5-7-17(16)24-4/h5-10H,1-4H3
• InChIKey: JXHFIXQKGFODMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl acetate
• IUPAC传统名: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl acetate

登记号

• PubChem SID: 164267736
• PubChem CID: 4839206

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0427604
• LogD (pH = 7.4): 3.0427604
• Log P: 3.0427604
• 摩尔折射率: 94.3415 cm^3
• 极化性: 36.676743 Å^3
• 极化表面积: 71.06 Å^2
• 可自由旋转的化学键: 4
• 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