ethyl 4-oxo-3-{2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-3-yl}-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase编号: 227150
• 分子式: C26H21NO6
• 平均质量: 443.44804
• 单一同位素质量: 443.1368874
• SMILES: c12c(OC(C1c1c(=O)n3c4c(c1)cccc4CCC3)C(=O)OCC)c1c(oc2=O)cccc1
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1cc3cccc4c3n(c1=O)CCC4)c(=O)oc1c2cccc1
• InChI: InChI=1S/C26H21NO6/c1-2-31-26(30)23-19(20-22(33-23)16-10-3-4-11-18(16)32-25(20)29)17-13-15-8-5-7-14-9-6-12-27(21(14)15)24(17)28/h3-5,7-8,10-11,13,19,23H,2,6,9,12H2,1H3
• InChIKey: SNIIEFSKLMHYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-3-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-3-yl}-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC传统名: ethyl 4-oxo-3-{2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-3-yl}-2H,3H-furo[3,2-c]chromene-2-carboxylate

登记号

• PubChem SID: 164283060
• PubChem CID: 71754283

理论计算性质

• Acid pKa: -15.770436
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33039004
• LogD (pH = 7.4): 0.33338425
• Log P: -1.9414138
• 摩尔折射率: 120.2954 cm^3
• 极化性: 45.85855 Å^3
• 极化表面积: 82.14 Å^2
• 可自由旋转的化学键: 4
• 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