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

• ChemBase编号: 624357
• 分子式: C11H12N4O2S
• 平均质量: 264.30358
• 单一同位素质量: 264.06809664
• SMILES: n1c(noc1CN1CC(=O)NCC1)c1cscc1
• Canonical SMILES: O=C1NCCN(C1)Cc1onc(n1)c1cscc1
• InChI: InChI=1S/C11H12N4O2S/c16-9-5-15(3-2-12-9)6-10-13-11(14-17-10)8-1-4-18-7-8/h1,4,7H,2-3,5-6H2,(H,12,16)
• InChIKey: PMBGTRVEKIZOOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.367698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73334825
• LogD (pH = 7.4): 0.77856225
• Log P: 0.7791714
• 摩尔折射率: 77.8952 cm^3
• 极化性: 25.669907 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.7
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3