14-oxa-2,9-diazatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1(10),3(8),4,6-tetraene-13,15-dione

• ChemBase编号: 80924
• 分子式: C14H12N2O3
• 平均质量: 256.25668
• 单一同位素质量: 256.08479225
• SMILES: O1C(=O)C2Cc3c(CC2C1=O)[nH]c1c(cccc1)[nH]3
• Canonical SMILES: O=C1OC(=O)C2C1Cc1[nH]c3ccccc3[nH]c1C2
• InChI: InChI=1S/C14H12N2O3/c17-13-7-5-11-12(6-8(7)14(18)19-13)16-10-4-2-1-3-9(10)15-11/h1-4,7-8,15-16H,5-6H2
• InChIKey: NFDDMCWCJVJCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-oxa-2,9-diazatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1(10),3(8),4,6-tetraene-13,15-dione
• IUPAC传统名: 14-oxa-2,9-diazatetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadeca-1(10),3(8),4,6-tetraene-13,15-dione
• 别名: 1,3,3a,4,5,10,11,11a-octahydrofuro[3,4-b]phenazine-1,3-dione

登记号

• MDL号: MFCD00119089
• PubChem SID: 162068043
• PubChem CID: 2776753

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.12699501
• LogD (pH = 7.4): 0.12700056
• Log P: 0.12700063
• 摩尔折射率: 72.0126 cm^3
• 极化性: 25.776897 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true