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

• ChemBase编号: 591293
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(Cc1c(nn(c1)C)C)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c1-17-22(15-28(4)26-17)14-27(3)16-23-18(2)29-24(25-23)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13,15H,14,16H2,1-4H3
• InChIKey: GYEPPAGUBXUTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](methyl){[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}amine
• 别名: 1-[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8568122
• LogD (pH = 7.4): 4.012136
• Log P: 4.093266
• 摩尔折射率: 138.2829 cm^3
• 极化性: 46.33815 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.04
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6