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

• ChemBase编号: 337626
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c(noc1C)c1ccccc1)CN(CCc1c[nH]nc1)C
• Canonical SMILES: CN(Cc1c(C)onc1c1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C17H20N4O/c1-13-16(12-21(2)9-8-14-10-18-19-11-14)17(20-22-13)15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,18,19)
• InChIKey: WJRQQLLMUJGITM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl][2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: methyl[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl][2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-methyl-N-[(5-methyl-3-phenyl-4-isoxazolyl)methyl]-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.517558
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.33122617
• LogD (pH = 7.4): 1.2965188
• Log P: 2.8291433
• 摩尔折射率: 89.0116 cm^3
• 极化性: 34.256153 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 1.94
• LOG S: -2.91
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6