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

• ChemBase编号: 494536
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(n(ccn1)CC)CN(Cc1noc(c1)c1ccccc1)C
• Canonical SMILES: CCn1ccnc1CN(Cc1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H20N4O/c1-3-21-10-9-18-17(21)13-20(2)12-15-11-16(22-19-15)14-7-5-4-6-8-14/h4-11H,3,12-13H2,1-2H3
• InChIKey: CSJXUYNZJZBGJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl)[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl)[(5-phenyl-1,2-oxazol-3-yl)methyl]amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-[(5-phenylisoxazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5513049
• LogD (pH = 7.4): 2.166096
• Log P: 2.1875398
• 摩尔折射率: 87.0739 cm^3
• 极化性: 34.34132 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: 2.24
• LOG S: -2.27
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6