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

• ChemBase编号: 752280
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc(c(o1)C)CN(Cc1cn(nc1)CC)C)c1c(C)cccc1
• Canonical SMILES: CCn1ncc(c1)CN(Cc1nc(oc1C)c1ccccc1C)C
• InChI: InChI=1S/C19H24N4O/c1-5-23-12-16(10-20-23)11-22(4)13-18-15(3)24-19(21-18)17-9-7-6-8-14(17)2/h6-10,12H,5,11,13H2,1-4H3
• InChIKey: VKOHCMIHIJZSFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.016479
• LogD (pH = 7.4): 3.1153493
• Log P: 3.1849
• 摩尔折射率: 118.345 cm^3
• 极化性: 37.1699 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: 4
• 质子供体: 0
• Log P: 3.39
• LOG S: -3.45
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6