ethyl 3-[5-(ethoxycarbonyl)furan-2-yl]-7-methoxy-4-oxo-6-propyl-4H-chromene-2-carboxylate

• ChemBase编号: 180694
• 分子式: C23H24O8
• 平均质量: 428.43186
• 单一同位素质量: 428.14711773
• SMILES: c1(c(oc2c(c1=O)cc(c(c2)OC)CCC)C(=O)OCC)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1oc2cc(OC)c(cc2c(=O)c1c1ccc(o1)C(=O)OCC)CCC
• InChI: InChI=1S/C23H24O8/c1-5-8-13-11-14-18(12-17(13)27-4)31-21(23(26)29-7-3)19(20(14)24)15-9-10-16(30-15)22(25)28-6-2/h9-12H,5-8H2,1-4H3
• InChIKey: KBLFCQWYJZCGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[5-(ethoxycarbonyl)furan-2-yl]-7-methoxy-4-oxo-6-propyl-4H-chromene-2-carboxylate
• IUPAC传统名: ethyl 3-[5-(ethoxycarbonyl)furan-2-yl]-7-methoxy-4-oxo-6-propylchromene-2-carboxylate

登记号

• PubChem SID: 164236604
• PubChem CID: 984086

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.28665
• LogD (pH = 7.4): 4.28665
• Log P: 4.28665
• 摩尔折射率: 112.3119 cm^3
• 极化性: 42.745552 Å^3
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 10
• 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