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

• ChemBase编号: 468499
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(n2nccc2)cc1)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1oc(c(n1)CN(Cc1ccc(cc1)n1cccn1)C)C
• InChI: InChI=1S/C25H28N4O3/c1-17-23(30-4)12-11-21(24(17)31-5)25-27-22(18(2)32-25)16-28(3)15-19-7-9-20(10-8-19)29-14-6-13-26-29/h6-14H,15-16H2,1-5H3
• InChIKey: AEIIIMFQKQCWHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(2,4-dimethoxy-3-methylphenyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2953553
• LogD (pH = 7.4): 3.8797534
• Log P: 4.1707077
• 摩尔折射率: 135.9811 cm^3
• 极化性: 48.875397 Å^3
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.72
• 极化表面积: 65.55 Å^2
• 可自由旋转的化学键: 6