{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 851657
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(n2nccc2)cc1)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1oc(c(n1)CN(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C25H28N4O2/c1-17-14-24(30-5)18(2)13-22(17)25-27-23(19(3)31-25)16-28(4)15-20-7-9-21(10-8-20)29-12-6-11-26-29/h6-14H,15-16H2,1-5H3
• InChIKey: FGYVDABITBPQTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.951027
• LogD (pH = 7.4): 4.5429597
• Log P: 4.8418007
• 摩尔折射率: 134.5591 cm^3
• 极化性: 48.133442 Å^3
• 极化表面积: 56.32 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: 6
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6