2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),8,10,12-pentaen-6-one

• ChemBase编号: 119981
• 分子式: C12H10N2O
• 平均质量: 198.2206
• 单一同位素质量: 198.07931295
• SMILES: C12=C(Nc3c(N=C1)cccc3)CCC2=O
• Canonical SMILES: O=C1CCC2=C1C=Nc1c(N2)cccc1
• InChI: InChI=1S/C12H10N2O/c15-12-6-5-9-8(12)7-13-10-3-1-2-4-11(10)14-9/h1-4,7,14H,5-6H2
• InChIKey: SJUHIPHPKLPYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),8,10,12-pentaen-6-one
• IUPAC传统名: 2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),8,10,12-pentaen-6-one
• 别名: 2,3-dihydrobenzo[b]cyclopenta[e][1,4]diazepin-1(4H)-one

登记号

• PubChem SID: 162108106
• PubChem CID: 45491411

理论计算性质

• Acid pKa: 8.7788725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2659153
• LogD (pH = 7.4): 1.2492571
• Log P: 1.2661362
• 摩尔折射率: 62.613 cm^3
• 极化性: 21.593105 Å^3
• 极化表面积: 41.46 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true