2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}quinoline

• ChemBase编号: 832342
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: N1(C(=O)c2nc3c(cc2)cccc3)Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H16N4O/c22-17(16-7-6-13-4-1-2-5-15(13)19-16)20-8-3-9-21-12-18-10-14(21)11-20/h1-2,4-7,10,12H,3,8-9,11H2
• InChIKey: FTXCDKSRIDLXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}quinoline
• IUPAC传统名: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}quinoline
• 别名: 8-(2-quinolinylcarbonyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.97775847
• LogD (pH = 7.4): 1.4203911
• Log P: 1.4528583
• 摩尔折射率: 83.7171 cm^3
• 极化性: 32.828697 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.26
• LOG S: -2.86
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1