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

• ChemBase编号: 705307
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1(C(=O)CN(Cc2nc(no2)C(C)C)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C17H22N4O3/c1-12(2)17-18-15(24-19-17)10-20-8-9-21(16(22)11-20)13-6-4-5-7-14(13)23-3/h4-7,12H,8-11H2,1-3H3
• InChIKey: ZGCCTKDUCMSNKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.481926
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0640821
• LogD (pH = 7.4): 2.0749016
• Log P: 2.0750413
• 摩尔折射率: 90.3416 cm^3
• 极化性: 34.22534 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.59
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5