4-ethyl-3-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 854663
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: n1c(noc1CC1C(=O)NCCN1CC)c1cscc1
• Canonical SMILES: CCN1CCNC(=O)C1Cc1onc(n1)c1cscc1
• InChI: InChI=1S/C13H16N4O2S/c1-2-17-5-4-14-13(18)10(17)7-11-15-12(16-19-11)9-3-6-20-8-9/h3,6,8,10H,2,4-5,7H2,1H3,(H,14,18)
• InChIKey: CVVHJNHUZZRYGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-ethyl-3-{[3-(thiophen-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• 别名: 4-ethyl-3-{[3-(3-thienyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.555148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.599317
• LogD (pH = 7.4): 1.4584223
• Log P: 1.4944476
• 摩尔折射率: 87.0885 cm^3
• 极化性: 29.32991 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.57
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4