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

• ChemBase编号: 668215
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(nc(c(o1)C)CN(Cc1ccc(n2nccc2)cc1)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1nc(oc1C)c1ccccc1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C23H24N4O/c1-17-7-4-5-8-21(17)23-25-22(18(2)28-23)16-26(3)15-19-9-11-20(12-10-19)27-14-6-13-24-27/h4-14H,15-16H2,1-3H3
• InChIKey: PUSRFHISGWZMMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.598301
• LogD (pH = 7.4): 4.188768
• Log P: 4.4860506
• 摩尔折射率: 123.0547 cm^3
• 极化性: 43.87737 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: 3.99
• LOG S: -4.67
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6