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

• ChemBase编号: 842880
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: N1(C(=O)CN(Cc2oc(nn2)C(C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)Cc1nnc(o1)C(C)C
• InChI: InChI=1S/C17H22N4O2/c1-12(2)17-19-18-15(23-17)10-20-8-9-21(16(22)11-20)14-7-5-4-6-13(14)3/h4-7,12H,8-11H2,1-3H3
• InChIKey: UYBTZYCXMJRAHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.527243
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4336019
• LogD (pH = 7.4): 1.4538194
• Log P: 1.4540833
• 摩尔折射率: 89.0454 cm^3
• 极化性: 33.450775 Å^3
• 极化表面积: 62.47 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: 0
• Log P: 2.55
• LOG S: -3.67
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4