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

• ChemBase编号: 823299
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1nc(oc1C)c1cccc(c1)C)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C23H24N4O/c1-17-7-4-9-20(13-17)23-25-22(18(2)28-23)16-26(3)15-19-8-5-10-21(14-19)27-12-6-11-24-27/h4-14H,15-16H2,1-3H3
• InChIKey: WBPARCAZQWJJMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: methyl({[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}){[3-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: N-methyl-1-[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]-N-[3-(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): 2.4348617
• LogD (pH = 7.4): 4.096151
• Log P: 4.4860506
• 摩尔折射率: 123.0547 cm^3
• 极化性: 43.87755 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: 4.29
• LOG S: -5.17
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6