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

• ChemBase编号: 758508
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O/c1-17-15-26(14-13-25(17)3)16-22-18(2)27-23(24-22)21-11-9-20(10-12-21)19-7-5-4-6-8-19/h4-12,17H,13-16H2,1-3H3
• InChIKey: SMIFPLDVKCRTIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5309592
• LogD (pH = 7.4): 3.3021097
• Log P: 4.0732574
• 摩尔折射率: 120.6443 cm^3
• 极化性: 44.622467 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.73
• LOG S: -3.34
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4