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

• ChemBase编号: 186603
• 分子式: C19H18O6
• 平均质量: 342.34262
• 单一同位素质量: 342.1103383
• SMILES: c12oc(=O)cc(c1ccc(c2)OCc1oc(C(=O)OC)cc1)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OCc1ccc(o1)C(=O)OC
• InChI: InChI=1S/C19H18O6/c1-3-4-12-9-18(20)25-17-10-13(5-7-15(12)17)23-11-14-6-8-16(24-14)19(21)22-2/h5-10H,3-4,11H2,1-2H3
• InChIKey: HYGBUXSESCENMC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242513
• PubChem CID: 751245

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.522418
• LogD (pH = 7.4): 3.522418
• Log P: 3.522418
• 摩尔折射率: 90.4021 cm^3
• 极化性: 34.664185 Å^3
• 极化表面积: 74.97 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: Derivatives & analogs of Natural Compounds