2-{5-methyl-2-oxo-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 777659
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: N1(C(=O)CN(C(C1)C)Cc1nc(oc1)c1ccccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C22H20N4O2/c1-16-12-26(20-10-6-5-9-18(20)11-23)21(27)14-25(16)13-19-15-28-22(24-19)17-7-3-2-4-8-17/h2-10,15-16H,12-14H2,1H3
• InChIKey: PEXJBSDTNNEIQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-2-oxo-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 2-{5-methyl-2-oxo-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}benzonitrile
• 别名: 2-{5-methyl-2-oxo-4-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 17.489166
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.771517
• LogD (pH = 7.4): 2.8393366
• Log P: 2.8402736
• 摩尔折射率: 115.5387 cm^3
• 极化性: 41.05113 Å^3
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.66
• 极化表面积: 73.37 Å^2
• 可自由旋转的化学键: 4