ethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxylate

• ChemBase编号: 181295
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 354.1103383
• SMILES: c1(c(c2c(o1)ccc(c2)CC(=O)c1c(cc(cc1)O)O)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2c(c1C)cc(cc2)CC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C20H18O6/c1-3-25-20(24)19-11(2)15-8-12(4-7-18(15)26-19)9-16(22)14-6-5-13(21)10-17(14)23/h4-8,10,21,23H,3,9H2,1-2H3
• InChIKey: HYXJPNQYJXGUOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxylate
• IUPAC传统名: ethyl 5-[2-(2,4-dihydroxyphenyl)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxylate

登记号

• PubChem SID: 164237205
• PubChem CID: 1755798

理论计算性质

• Acid pKa: 7.8743763
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.3591156
• LogD (pH = 7.4): 4.2362676
• Log P: 4.3609333
• 摩尔折射率: 95.6782 cm^3
• 极化性: 37.28533 Å^3
• 极化表面积: 96.97 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: Rare Derivatives of Natural Compounds