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

• ChemBase编号: 566724
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: n1c(occ1CN(CCc1cn(nc1)C)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C14H22N4O/c1-11(2)14-16-13(10-19-14)9-17(3)6-5-12-7-15-18(4)8-12/h7-8,10-11H,5-6,9H2,1-4H3
• InChIKey: CTQDTUMVYCZBHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl)[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.05294724
• LogD (pH = 7.4): 1.4916921
• Log P: 1.7455871
• 摩尔折射率: 86.701 cm^3
• 极化性: 28.729523 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: 0.86
• LOG S: -0.84
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6