4-{5-methyl-2-oxo-4-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 652565
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2ccc(C#N)cc2)noc(c1)C(C)C
• Canonical SMILES: N#Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C19H20N4O3/c1-12(2)17-8-16(21-26-17)19(25)22-11-18(24)23(10-13(22)3)15-6-4-14(9-20)5-7-15/h4-8,12-13H,10-11H2,1-3H3
• InChIKey: XSXITLZHUNMOIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.276448
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.986188
• LogD (pH = 7.4): 1.986188
• Log P: 1.986188
• 摩尔折射率: 95.7943 cm^3
• 极化性: 35.745525 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: 0.74
• LOG S: -2.67
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 3