4-{4-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 847856
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: N1(C(=O)CN(Cc2nc(oc2)C)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)Cc1coc(n1)C
• InChI: InChI=1S/C16H16N4O2/c1-12-18-14(11-22-12)9-19-6-7-20(16(21)10-19)15-4-2-13(8-17)3-5-15/h2-5,11H,6-7,9-10H2,1H3
• InChIKey: NLIOEHIYHWVVCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.529236
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.49101186
• LogD (pH = 7.4): 0.521589
• Log P: 0.5219931
• 摩尔折射率: 80.459 cm^3
• 极化性: 30.710512 Å^3
• 极化表面积: 73.37 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: 0.47
• LOG S: -2.03
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 3