5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-(2-methylpropyl)-1,2-oxazole

• ChemBase编号: 367244
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C15H20N4O2/c1-11(2)6-12-7-14(21-17-12)15(20)18-4-3-5-19-10-16-8-13(19)9-18/h7-8,10-11H,3-6,9H2,1-2H3
• InChIKey: FTTXCMAMPCZEDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-(2-methylpropyl)-1,2-oxazole
• IUPAC传统名: 5-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-3-(2-methylpropyl)-1,2-oxazole
• 别名: 8-[(3-isobutyl-5-isoxazolyl)carbonyl]-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): 0.28229767
• LogD (pH = 7.4): 0.7249266
• Log P: 0.7573936
• 摩尔折射率: 79.8553 cm^3
• 极化性: 29.522161 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.48
• LOG S: -2.2
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3