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

• ChemBase编号: 835936
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(onc(c1)CC)CN(Cc1ccc(n2cncc2)cc1)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1ccc(cc1)n1cncc1)C
• InChI: InChI=1S/C17H20N4O/c1-3-15-10-17(22-19-15)12-20(2)11-14-4-6-16(7-5-14)21-9-8-18-13-21/h4-10,13H,3,11-12H2,1-2H3
• InChIKey: MCOPEXKOCINFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl]({[4-(1H-imidazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl]({[4-(imidazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-(3-ethylisoxazol-5-yl)-N-[4-(1H-imidazol-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): -0.057380173
• LogD (pH = 7.4): 2.064748
• Log P: 2.5187328
• 摩尔折射率: 97.6996 cm^3
• 极化性: 33.642467 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: 2.46
• LOG S: -2.45
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6