ethyl 5-[4-(acetyloxy)-7-methoxy-2-oxo-2H-chromen-3-yl]furan-2-carboxylate

• ChemBase编号: 182244
• 分子式: C19H16O8
• 平均质量: 372.32554
• 单一同位素质量: 372.08451747
• SMILES: c1(c(c2c(oc1=O)cc(cc2)OC)OC(=O)C)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1OC(=O)C)ccc(c2)OC
• InChI: InChI=1S/C19H16O8/c1-4-24-18(21)14-8-7-13(26-14)16-17(25-10(2)20)12-6-5-11(23-3)9-15(12)27-19(16)22/h5-9H,4H2,1-3H3
• InChIKey: KATOJLCVNUJCIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[4-(acetyloxy)-7-methoxy-2-oxo-2H-chromen-3-yl]furan-2-carboxylate
• IUPAC传统名: ethyl 5-[4-(acetyloxy)-7-methoxy-2-oxochromen-3-yl]furan-2-carboxylate

登记号

• PubChem SID: 164238154
• PubChem CID: 3770827

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7915882
• LogD (pH = 7.4): 1.7915882
• Log P: 1.7915882
• 摩尔折射率: 92.55 cm^3
• 极化性: 35.583263 Å^3
• 极化表面积: 101.27 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: Rare Derivatives of Natural Compounds