methyl 5-{[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate

• ChemBase编号: 187486
• 分子式: C18H16O6
• 平均质量: 328.31604
• 单一同位素质量: 328.09468823
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1oc(C(=O)OC)cc1)CC
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)oc(=O)cc2CC
• InChI: InChI=1S/C18H16O6/c1-3-11-8-17(19)24-16-9-12(4-6-14(11)16)22-10-13-5-7-15(23-13)18(20)21-2/h4-9H,3,10H2,1-2H3
• InChIKey: JMBPYPNQMBYKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate
• IUPAC传统名: methyl 5-{[(4-ethyl-2-oxochromen-7-yl)oxy]methyl}furan-2-carboxylate

登记号

• PubChem SID: 164243396
• PubChem CID: 751243

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0778494
• LogD (pH = 7.4): 3.0778494
• Log P: 3.0778494
• 摩尔折射率: 85.8011 cm^3
• 极化性: 32.831684 Å^3
• 极化表面积: 74.97 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: Derivatives & analogs of Natural Compounds