{[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase编号: 544034
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(nnc(o1)C)CN(Cc1ccc(n2cncc2)cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C15H17N5O/c1-12-17-18-15(21-12)10-19(2)9-13-3-5-14(6-4-13)20-8-7-16-11-20/h3-8,11H,9-10H2,1-2H3
• InChIKey: HXAFBOUYFBKEMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(1H-imidazol-1-yl)phenyl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• IUPAC传统名: {[4-(imidazol-1-yl)phenyl]methyl}(methyl)[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine
• 别名: 1-[4-(1H-imidazol-1-yl)phenyl]-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0603065
• LogD (pH = 7.4): 0.47840637
• Log P: 0.5799511
• 摩尔折射率: 91.855 cm^3
• 极化性: 30.921907 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.62
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5