2-(5-{12-oxo-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl}furan-2-yl)benzonitrile

• ChemBase编号: 374941
• 分子式: C22H16N4O2
• 平均质量: 368.38804
• 单一同位素质量: 368.12732577
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1oc(cc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C22H16N4O2/c23-12-14-5-1-2-6-15(14)18-8-9-19(28-18)16-11-21(27)24-13-17-22(16)26-10-4-3-7-20(26)25-17/h1-10,16H,11,13H2,(H,24,27)
• InChIKey: TXISNIXXIDLVMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{12-oxo-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-14-yl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{12-oxo-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-14-yl}furan-2-yl)benzonitrile
• 别名: 2-[5-(3-oxo-2,3,4,5-tetrahydro-1H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-5-yl)-2-furyl]benzonitrile

理论计算性质

JChem

• LogD (pH = 7.4): 1.716546
• Log P: 1.7233881
• 摩尔折射率: 104.3758 cm^3
• 极化性: 40.369827 Å^3
• 极化表面积: 83.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.9081545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3781644

Provided by Chembridge

• Log P: 2.13
• LOG S: -3.97
• 极化表面积: 83.33 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1