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

• ChemBase编号: 467454
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2/c22-17(20-7-4-8-21-12-18-10-14(21)11-20)15-9-16(23-19-15)13-5-2-1-3-6-13/h1-3,5-6,9-10,12H,4,7-8,11H2
• InChIKey: GBFXJBALXCYXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-phenyl-1,2-oxazole
• IUPAC传统名: 3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-5-phenyl-1,2-oxazole
• 别名: 8-[(5-phenyl-3-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): 0.75187975
• LogD (pH = 7.4): 1.1945083
• Log P: 1.2269756
• 摩尔折射率: 86.2515 cm^3
• 极化性: 33.14978 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.54
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2