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

• ChemBase编号: 396225
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)C(=O)Nc2c(cc(cc2)C)C)Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)C)NC(=O)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C17H20N4O2/c1-12-4-5-15(13(2)8-12)19-16(22)17(23)20-6-3-7-21-11-18-9-14(21)10-20/h4-5,8-9,11H,3,6-7,10H2,1-2H3,(H,19,22)
• InChIKey: KXSHDFQDHYVBBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-oxoacetamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-2-oxoacetamide
• 别名: 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-N-(2,4-dimethylphenyl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 11.564792
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0008245
• LogD (pH = 7.4): 1.4434233
• Log P: 1.4759177
• 摩尔折射率: 89.6519 cm^3
• 极化性: 32.99833 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: 0.66
• LOG S: -2.04
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2