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

• ChemBase编号: 186478
• 分子式: C17H14O6
• 平均质量: 314.28946
• 单一同位素质量: 314.07903817
• SMILES: c1(oc(c(c1)COc1cc2oc(=O)ccc2cc1)C)C(=O)OC
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1)oc(=O)cc2)C
• InChI: InChI=1S/C17H14O6/c1-10-12(7-15(22-10)17(19)20-2)9-21-13-5-3-11-4-6-16(18)23-14(11)8-13/h3-8H,9H2,1-2H3
• InChIKey: KNHUIZIJONLTBX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242388
• PubChem CID: 705661

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6134465
• LogD (pH = 7.4): 2.6134465
• Log P: 2.6134465
• 摩尔折射率: 82.1903 cm^3
• 极化性: 30.928167 Å^3
• 极化表面积: 74.97 Å^2
• 可自由旋转的化学键: 5
• 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