2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-N-(4-methylphenyl)-2-oxoacetamide

• ChemBase编号: 578830
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: N1(C(=O)C(=O)Nc2ccc(cc2)C)Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H18N4O2/c1-12-3-5-13(6-4-12)18-15(21)16(22)19-7-2-8-20-11-17-9-14(20)10-19/h3-6,9,11H,2,7-8,10H2,1H3,(H,18,21)
• InChIKey: AUYGXMNEVSLAQL-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]diazepin-8-yl}-N-(4-methylphenyl)-2-oxoacetamide
• IUPAC传统名: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-N-(4-methylphenyl)-2-oxoacetamide
• 别名: 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-N-(4-methylphenyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.459933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48740298
• LogD (pH = 7.4): 0.9299941
• Log P: 0.96249634
• 摩尔折射率: 84.6107 cm^3
• 极化性: 31.236406 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.86
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2