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

• ChemBase编号: 700938
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: C1(C(=O)N2CC(=O)N(c3c(C#N)cccc3)CC2)(ON=C(C1)C)C
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)C(=O)C1(C)ON=C(C1)C
• InChI: InChI=1S/C17H18N4O3/c1-12-9-17(2,24-19-12)16(23)20-7-8-21(15(22)11-20)14-6-4-3-5-13(14)10-18/h3-6H,7-9,11H2,1-2H3
• InChIKey: DYUSXEPBCTYALI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.26721
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6537352
• LogD (pH = 7.4): 0.65606976
• Log P: 0.6560996
• 摩尔折射率: 86.0283 cm^3
• 极化性: 32.988358 Å^3
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.08
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 2