ethyl 5-(7-methoxy-4-oxo-6-propyl-4H-chromen-3-yl)furan-2-carboxylate

• ChemBase编号: 180803
• 分子式: C20H20O6
• 平均质量: 356.3692
• 单一同位素质量: 356.12598836
• SMILES: c1(c(=O)c2c(oc1)cc(c(c2)CCC)OC)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1coc2c(c1=O)cc(c(c2)OC)CCC
• InChI: InChI=1S/C20H20O6/c1-4-6-12-9-13-18(10-17(12)23-3)25-11-14(19(13)21)15-7-8-16(26-15)20(22)24-5-2/h7-11H,4-6H2,1-3H3
• InChIKey: XOAZAYJEESSFIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(7-methoxy-4-oxo-6-propyl-4H-chromen-3-yl)furan-2-carboxylate
• IUPAC传统名: ethyl 5-(7-methoxy-4-oxo-6-propylchromen-3-yl)furan-2-carboxylate

登记号

• PubChem SID: 164236713
• PubChem CID: 984083

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.9229884
• LogD (pH = 7.4): 3.9229884
• Log P: 3.9229884
• 摩尔折射率: 95.4889 cm^3
• 极化性: 36.40968 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: Rare Derivatives of Natural Compounds