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

• ChemBase编号: 838084
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2c(onc2C)C)C)ccc1
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C19H24N4O/c1-13-9-14(2)23(20-13)18-8-6-7-17(10-18)11-22(5)12-19-15(3)21-24-16(19)4/h6-10H,11-12H2,1-5H3
• InChIKey: PRJQAOKEPPLFFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl]({[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl]({[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-(3,5-dimethylisoxazol-4-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37196794
• LogD (pH = 7.4): 2.1245081
• Log P: 2.7513425
• 摩尔折射率: 98.4994 cm^3
• 极化性: 37.081936 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -3.5
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5