1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine

• ChemBase编号: 765211
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCN(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C22H26N4O/c1-16-6-4-8-19(14-16)22-24-20(18(3)27-22)15-25-10-12-26(13-11-25)21-9-5-7-17(2)23-21/h4-9,14H,10-13,15H2,1-3H3
• InChIKey: APDIAWPFFCKJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(6-methyl-2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.805763
• LogD (pH = 7.4): 3.7938778
• Log P: 3.922154
• 摩尔折射率: 119.3771 cm^3
• 极化性: 41.730343 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -5.19
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4