2-{4-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase编号: 729226
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: N1(C(=O)CN(C(=O)CCc2cc(no2)O)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C18H18N4O4/c1-12-10-22(15-5-3-2-4-13(15)9-19)18(25)11-21(12)17(24)7-6-14-8-16(23)20-26-14/h2-5,8,12H,6-7,10-11H2,1H3,(H,20,23)
• InChIKey: AWQQESCIQFNIKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86772776
• LogD (pH = 7.4): -0.34279418
• Log P: 0.9930011
• 摩尔折射率: 92.9993 cm^3
• 极化性: 34.834705 Å^3
• 极化表面积: 110.67 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: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.72
• 极化表面积: 110.67 Å^2
• 可自由旋转的化学键: 4