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

• ChemBase编号: 413572
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: CC(N(Cc1nc(oc1C)c1ccc(cc1)c1ccccc1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C25H28N4O/c1-18(2)29(16-20-14-26-28(4)15-20)17-24-19(3)30-25(27-24)23-12-10-22(11-13-23)21-8-6-5-7-9-21/h5-15,18H,16-17H2,1-4H3
• InChIKey: VOZYTTRGARXEDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0651696
• LogD (pH = 7.4): 4.5353255
• Log P: 4.735279
• 摩尔折射率: 142.8588 cm^3
• 极化性: 48.268772 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -5.05
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6