ethyl 5-[2-(6-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]furan-2-carboxylate

• ChemBase编号: 182420
• 分子式: C18H16O6
• 平均质量: 328.31604
• 单一同位素质量: 328.09468823
• SMILES: c1(oc2c(c1C)ccc(c2)O)C(=O)Cc1oc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(o1)CC(=O)c1oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C18H16O6/c1-3-22-18(21)15-7-5-12(23-15)9-14(20)17-10(2)13-6-4-11(19)8-16(13)24-17/h4-8,19H,3,9H2,1-2H3
• InChIKey: QLROMLCJNZEAIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[2-(6-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[2-(6-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]furan-2-carboxylate

登记号

• PubChem SID: 164238330
• PubChem CID: 854591

理论计算性质

• Acid pKa: 8.062186
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9935591
• LogD (pH = 7.4): 2.9079509
• Log P: 2.9947464
• 摩尔折射率: 85.9657 cm^3
• 极化性: 33.567627 Å^3
• 极化表面积: 89.88 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