ethyl 5-[2-(5-ethyl-2,4-dihydroxyphenyl)-2-oxoethyl]furan-2-carboxylate

• ChemBase编号: 181434
• 分子式: C17H18O6
• 平均质量: 318.32122
• 单一同位素质量: 318.1103383
• SMILES: c1(C(=O)Cc2oc(C(=O)OCC)cc2)c(cc(c(c1)CC)O)O
• Canonical SMILES: CCOC(=O)c1ccc(o1)CC(=O)c1cc(CC)c(cc1O)O
• InChI: InChI=1S/C17H18O6/c1-3-10-7-12(15(20)9-13(10)18)14(19)8-11-5-6-16(23-11)17(21)22-4-2/h5-7,9,18,20H,3-4,8H2,1-2H3
• InChIKey: GRIXIWINDPCWQJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237344
• PubChem CID: 765927

理论计算性质

• Acid pKa: 8.1090145
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.705565
• LogD (pH = 7.4): 3.6295776
• Log P: 3.7066252
• 摩尔折射率: 83.829 cm^3
• 极化性: 31.672403 Å^3
• 极化表面积: 96.97 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