[(3-methyl-1,2-oxazol-5-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 777951
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(cn(nc1)C)CN(Cc1onc(c1)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)Cc1onc(c1)C)C
• InChI: InChI=1S/C14H22N4O/c1-11(2)7-18(9-13-6-15-17(4)8-13)10-14-5-12(3)16-19-14/h5-6,8,11H,7,9-10H2,1-4H3
• InChIKey: KBJWLMKCHFQPAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-methyl-1,2-oxazol-5-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: [(3-methyl-1,2-oxazol-5-yl)methyl](2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 2-methyl-N-[(3-methylisoxazol-5-yl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4601687
• LogD (pH = 7.4): 1.2469487
• Log P: 1.7271956
• 摩尔折射率: 87.7719 cm^3
• 极化性: 28.805275 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: 1.53
• LOG S: -1.41
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6