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

• ChemBase编号: 722003
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nc(on1)CN1CC(=O)NCC1)C1(c2ccccc2)CCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1onc(n1)C1(CCC1)c1ccccc1
• InChI: InChI=1S/C17H20N4O2/c22-14-11-21(10-9-18-14)12-15-19-16(20-23-15)17(7-4-8-17)13-5-2-1-3-6-13/h1-3,5-6H,4,7-12H2,(H,18,22)
• InChIKey: NJXWRJPRZNQYPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 13.25317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0670495
• LogD (pH = 7.4): 2.080652
• Log P: 2.080829
• 摩尔折射率: 97.0933 cm^3
• 极化性: 32.810505 Å^3

Provided by Chembridge

• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.94