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

• ChemBase编号: 441658
• 分子式: C26H29N5O
• 平均质量: 427.54136
• 单一同位素质量: 427.23721057
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Cc1oc(nc1CN1CCN(CC1)Cc1nccn1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C26H29N5O/c1-20-24(18-30-14-16-31(17-15-30)19-25-27-12-13-29(25)2)28-26(32-20)23-10-8-22(9-11-23)21-6-4-3-5-7-21/h3-13H,14-19H2,1-2H3
• InChIKey: UOGAQQDURQNBDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8289826
• LogD (pH = 7.4): 3.4392815
• Log P: 3.5595279
• 摩尔折射率: 138.0166 cm^3
• 极化性: 50.901073 Å^3
• 极化表面积: 50.33 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: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.79
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6