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

• ChemBase编号: 849169
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(nc(c(o1)C)CN1CCN(CCc2ccncc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)CCc1ccncc1)c1ccccc1C
• InChI: InChI=1S/C23H28N4O/c1-18-5-3-4-6-21(18)23-25-22(19(2)28-23)17-27-15-13-26(14-16-27)12-9-20-7-10-24-11-8-20/h3-8,10-11H,9,12-17H2,1-2H3
• InChIKey: AHCRRBOLHGFPOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99912155
• LogD (pH = 7.4): 2.8242676
• Log P: 3.3183403
• 摩尔折射率: 123.3412 cm^3
• 极化性: 43.969246 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -1.72
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6