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

• ChemBase编号: 202800
• 分子式: C20H20O7
• 平均质量: 372.3686
• 单一同位素质量: 372.12090298
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)CCC)OC)O)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(=O)oc2c(c1O)cc(c(c2)OC)CCC
• InChI: InChI=1S/C20H20O7/c1-4-6-11-9-12-16(10-15(11)24-3)27-20(23)17(18(12)21)13-7-8-14(26-13)19(22)25-5-2/h7-10,21H,4-6H2,1-3H3
• InChIKey: SIQUVPQVKPGTBP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258710
• PubChem CID: 54692900

理论计算性质

• Acid pKa: 5.0647755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7140467
• LogD (pH = 7.4): 1.0668148
• Log P: 3.2833207
• 摩尔折射率: 97.6417 cm^3
• 极化性: 37.141674 Å^3
• 极化表面积: 95.2 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