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

• ChemBase编号: 618258
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(onc1Cc1c(ccc(c1)C)C)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1onc(n1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C16H20N4O2/c1-11-3-4-12(2)13(7-11)8-14-18-16(22-19-14)10-20-6-5-17-15(21)9-20/h3-4,7H,5-6,8-10H2,1-2H3,(H,17,21)
• InChIKey: RDTOCVZJEUBOHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.201231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9848526
• LogD (pH = 7.4): 2.003814
• Log P: 2.0040622
• 摩尔折射率: 84.807 cm^3
• 极化性: 31.546188 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: 1.9
• LOG S: -3.02
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4