2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 719482
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(C(=O)N2CC(=O)N(c3c(C#N)cccc3)CC2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)N1CCN(C(=O)C1)c1ccccc1C#N)C
• InChI: InChI=1S/C18H18N4O3/c1-3-14-17(12(2)25-20-14)18(24)21-8-9-22(16(23)11-21)15-7-5-4-6-13(15)10-19/h4-7H,3,8-9,11H2,1-2H3
• InChIKey: UPNZHYKQOGMLMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-{4-[(3-ethyl-5-methyl-4-isoxazolyl)carbonyl]-2-oxo-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.259633
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1281666
• LogD (pH = 7.4): 1.1281734
• Log P: 1.1281735
• 摩尔折射率: 91.9703 cm^3
• 极化性: 33.83582 Å^3
• 极化表面积: 90.44 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: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -3.34
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 3