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

• ChemBase编号: 789572
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c1(C(=O)N2CC(=O)N(CC2)c2ccc(C#N)cc2)c(C2CC2)ocn1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C18H16N4O3/c19-9-12-1-5-14(6-2-12)22-8-7-21(10-15(22)23)18(24)16-17(13-3-4-13)25-11-20-16/h1-2,5-6,11,13H,3-4,7-8,10H2
• InChIKey: CYNLRKWLDHGENX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.288101
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6832331
• LogD (pH = 7.4): 0.6832331
• Log P: 0.68323314
• 摩尔折射率: 88.8407 cm^3
• 极化性: 33.195477 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: 0.0
• LOG S: -3.23
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 3