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

• ChemBase编号: 182378
• 分子式: C18H16O6
• 平均质量: 328.31604
• 单一同位素质量: 328.09468823
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC)c1oc(cc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc(o1)c1c(C)oc2c(c1=O)ccc(c2)OC
• InChI: InChI=1S/C18H16O6/c1-4-22-18(20)14-8-7-13(24-14)16-10(2)23-15-9-11(21-3)5-6-12(15)17(16)19/h5-9H,4H2,1-3H3
• InChIKey: NVZFXJLHFYYEIH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164238288
• PubChem CID: 854956

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7225025
• LogD (pH = 7.4): 2.7225025
• Log P: 2.7225025
• 摩尔折射率: 87.0648 cm^3
• 极化性: 32.81825 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: Rare Derivatives of Natural Compounds