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

• ChemBase编号: 718205
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C24H26N4O2/c1-17-13-20(9-10-23(17)29-4)24-26-22(18(2)30-24)16-27(3)15-19-7-5-8-21(14-19)28-12-6-11-25-28/h5-14H,15-16H2,1-4H3
• InChIKey: BPOSWVZYHPKFLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: {[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}(methyl){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 1-[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]-N-methyl-N-[3-(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): 2.2740436
• LogD (pH = 7.4): 3.9365273
• Log P: 4.328379
• 摩尔折射率: 129.5179 cm^3
• 极化性: 46.367836 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: 4.31
• LOG S: -5.1
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6