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

• ChemBase编号: 378050
• 分子式: C24H25N5O2
• 平均质量: 415.4876
• 单一同位素质量: 415.20082507
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCN(c2nonc2C)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)c1nonc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H25N5O2/c1-17-23(27-31-26-17)29-14-12-28(13-15-29)16-22-18(2)30-24(25-22)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3
• InChIKey: LRRYHKBJVQTANT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1636872
• LogD (pH = 7.4): 3.8411236
• Log P: 3.8624756
• 摩尔折射率: 131.9996 cm^3
• 极化性: 46.901978 Å^3
• 极化表面积: 71.43 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: 6
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.15
• 极化表面积: 71.43 Å^2
• 可自由旋转的化学键: 5