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

• ChemBase编号: 440742
• 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(c2nccnc2)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1cnccn1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H25N5O/c1-19-23(18-29-13-15-30(16-14-29)24-17-26-11-12-27-24)28-25(31-19)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-12,17H,13-16,18H2,1H3
• InChIKey: MQJFNHSQCZAVBD-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)pyrazine
• IUPAC传统名: 2-(4-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.688926
• LogD (pH = 7.4): 3.6580958
• Log P: 3.7069151
• 摩尔折射率: 132.7237 cm^3
• 极化性: 48.28958 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: -5.06
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5