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

• ChemBase编号: 186930
• 分子式: C19H18O6
• 平均质量: 342.34262
• 单一同位素质量: 342.1103383
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)cc(c2cc1)CC)C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1)oc(=O)cc2CC)C
• InChI: InChI=1S/C19H18O6/c1-4-12-8-18(20)25-16-9-14(5-6-15(12)16)23-10-13-7-17(19(21)22-3)24-11(13)2/h5-9H,4,10H2,1-3H3
• InChIKey: MLIYYGAMRYLWEB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242840
• PubChem CID: 798782

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3574097
• LogD (pH = 7.4): 3.3574097
• Log P: 3.3574097
• 摩尔折射率: 91.0733 cm^3
• 极化性: 34.59014 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