3-(4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine

• ChemBase编号: 780741
• 分子式: C21H24ClN5O
• 平均质量: 397.90116
• 单一同位素质量: 397.16693809
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: Clc1ccc(cc1)c1oc(c(n1)CN1CCN(CC1)c1nc(C)cnc1C)C
• InChI: InChI=1S/C21H24ClN5O/c1-14-12-23-15(2)20(24-14)27-10-8-26(9-11-27)13-19-16(3)28-21(25-19)17-4-6-18(22)7-5-17/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: PYEOLIDTHGEZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• IUPAC传统名: 3-(4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)-2,5-dimethylpyrazine
• 别名: 3-(4-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9061408
• LogD (pH = 7.4): 2.877385
• Log P: 2.9264748
• 摩尔折射率: 121.5753 cm^3
• 极化性: 42.69038 Å^3
• 极化表面积: 58.29 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: 3.33
• LOG S: -5.01
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4