ethyl 5-hydroxy-7-(4-methoxyphenyl)-2-methyl-1-benzofuran-3-carboxylate

• ChemBase编号: 191824
• 分子式: C19H18O5
• 平均质量: 326.34322
• 单一同位素质量: 326.11542368
• SMILES: c1(c2c(oc1C)c(c1ccc(cc1)OC)cc(c2)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)oc2c1cc(O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C19H18O5/c1-4-23-19(21)17-11(2)24-18-15(9-13(20)10-16(17)18)12-5-7-14(22-3)8-6-12/h5-10,20H,4H2,1-3H3
• InChIKey: JWPJTOFSVUYESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-hydroxy-7-(4-methoxyphenyl)-2-methyl-1-benzofuran-3-carboxylate
• IUPAC传统名: ethyl 5-hydroxy-7-(4-methoxyphenyl)-2-methyl-1-benzofuran-3-carboxylate

登记号

• PubChem SID: 164247734
• PubChem CID: 905970

理论计算性质

• Acid pKa: 9.277935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8781323
• LogD (pH = 7.4): 3.872527
• Log P: 3.8782043
• 摩尔折射率: 90.403 cm^3
• 极化性: 36.816338 Å^3
• 极化表面积: 68.9 Å^2
• 可自由旋转的化学键: 5
• 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