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

• ChemBase编号: 328943
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1ncccn1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H25N5O/c1-19-23(18-29-14-16-30(17-15-29)25-26-12-5-13-27-25)28-24(31-19)22-10-8-21(9-11-22)20-6-3-2-4-7-20/h2-13H,14-18H2,1H3
• InChIKey: KUUSKGRFEGXYRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3079977
• LogD (pH = 7.4): 4.2569127
• Log P: 4.303078
• 摩尔折射率: 133.3343 cm^3
• 极化性: 48.293 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.49
• LOG S: -5.38
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5