2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

• ChemBase编号: 347557
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: n1c(noc1CCNC(=O)CC1N(CC(C)(C)C)CCNC1=O)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H29N5O3/c1-21(2,3)14-26-12-11-23-20(28)16(26)13-17(27)22-10-9-18-24-19(25-29-18)15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: VDYJIUHOBNNWNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.899783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.43706015
• LogD (pH = 7.4): 1.9762189
• Log P: 2.2238436
• 摩尔折射率: 120.8793 cm^3
• 极化性: 42.87863 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.41
• LOG S: -2.13
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 8