ethyl 4-oxo-3-{11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-10-yl}-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate

• ChemBase编号: 226455
• 分子式: C25H19NO6
• 平均质量: 429.42146
• 单一同位素质量: 429.12123733
• SMILES: c12c(OC(C1c1c(=O)n3c4c(c1)cccc4CC3)C(=O)OCC)c1c(oc2=O)cccc1
• Canonical SMILES: CCOC(=O)C1Oc2c(C1c1cc3cccc4c3n(c1=O)CC4)c(=O)oc1c2cccc1
• InChI: InChI=1S/C25H19NO6/c1-2-30-25(29)22-18(19-21(32-22)15-8-3-4-9-17(15)31-24(19)28)16-12-14-7-5-6-13-10-11-26(20(13)14)23(16)27/h3-9,12,18,22H,2,10-11H2,1H3
• InChIKey: NQHWKTPGUAAINV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-oxo-3-{11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}-2H,3H,4H-furo[3,2-c]chromene-2-carboxylate
• IUPAC传统名: ethyl 4-oxo-3-{11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraen-10-yl}-2H,3H-furo[3,2-c]chromene-2-carboxylate

登记号

• PubChem SID: 164282365
• PubChem CID: 71753620

理论计算性质

• Acid pKa: -15.770794
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11265673
• LogD (pH = 7.4): -0.11116514
• Log P: -2.8744712
• 摩尔折射率: 115.6944 cm^3
• 极化性: 44.022015 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