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

• ChemBase编号: 374159
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(nc(c(o1)C)CN(Cc1cn(nc1)C)C(C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(N(Cc1nc(oc1C)c1cccc2c1cccc2)Cc1cnn(c1)C)C
• InChI: InChI=1S/C23H26N4O/c1-16(2)27(14-18-12-24-26(4)13-18)15-22-17(3)28-23(25-22)21-11-7-9-19-8-5-6-10-20(19)21/h5-13,16H,14-15H2,1-4H3
• InChIKey: LGUMSBZGOLNFPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl]({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl})(propan-2-yl)amine
• IUPAC传统名: isopropyl({[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl})[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[5-methyl-2-(1-naphthyl)-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): 2.4125252
• LogD (pH = 7.4): 3.8795216
• Log P: 4.0775304
• 摩尔折射率: 134.1728 cm^3
• 极化性: 44.814 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: 3.87
• LOG S: -3.81
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5