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

• ChemBase编号: 315707
• 分子式: C27H28N4O
• 平均质量: 424.53742
• 单一同位素质量: 424.22631154
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)Cc1cccnc1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H28N4O/c1-21-26(20-31-16-14-30(15-17-31)19-22-6-5-13-28-18-22)29-27(32-21)25-11-9-24(10-12-25)23-7-3-2-4-8-23/h2-13,18H,14-17,19-20H2,1H3
• InChIKey: JYYXJMYNOQHEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.356716
• LogD (pH = 7.4): 3.906529
• Log P: 4.163483
• 摩尔折射率: 138.6812 cm^3
• 极化性: 51.468296 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: 4.56
• LOG S: -3.56
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6