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

• ChemBase编号: 790529
• 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(c2nc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(n1)N1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H28N4O/c1-20-7-6-10-26(28-20)31-17-15-30(16-18-31)19-25-21(2)32-27(29-25)24-13-11-23(12-14-24)22-8-4-3-5-9-22/h3-14H,15-19H2,1-2H3
• InChIKey: CNBFAEIYOMUCIK-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-(6-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}-4-(6-methylpyridin-2-yl)piperazine
• 别名: 1-{[2-(4-biphenylyl)-5-methyl-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): 2.9590042
• LogD (pH = 7.4): 4.9312863
• Log P: 5.055958
• 摩尔折射率: 139.4721 cm^3
• 极化性: 50.986538 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.75
• LOG S: -6.59
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5