2-[4-(2,1,3-benzoxadiazole-5-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile

• ChemBase编号: 388358
• 分子式: C19H15N5O3
• 平均质量: 361.3541
• 单一同位素质量: 361.11748937
• SMILES: N1(C(=O)CN(C(=O)c2cc3c(non3)cc2)C(C1)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C19H15N5O3/c1-12-10-24(17-5-3-2-4-14(17)9-20)18(25)11-23(12)19(26)13-6-7-15-16(8-13)22-27-21-15/h2-8,12H,10-11H2,1H3
• InChIKey: AEVPRHMBIBBRQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,1,3-benzoxadiazole-5-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(2,1,3-benzoxadiazole-5-carbonyl)-5-methyl-2-oxopiperazin-1-yl]benzonitrile
• 别名: 2-[4-(2,1,3-benzoxadiazol-5-ylcarbonyl)-5-methyl-2-oxo-1-piperazinyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 14.24806
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4987584
• LogD (pH = 7.4): 1.4987584
• Log P: 1.4987584
• 摩尔折射率: 96.6558 cm^3
• 极化性: 36.930183 Å^3
• 极化表面积: 103.33 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: 6
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.75
• 极化表面积: 103.33 Å^2
• 可自由旋转的化学键: 2