[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 581417
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n1n(cc(n1)CN(Cc1nc(on1)C1CCC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1noc(n1)C1CCC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H20N6O/c1-22(12-16-18-17(24-20-16)13-6-5-7-13)10-14-11-23(21-19-14)15-8-3-2-4-9-15/h2-4,8-9,11,13H,5-7,10,12H2,1H3
• InChIKey: WOMUZCFUKDSFFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9038692
• LogD (pH = 7.4): 2.9151886
• Log P: 2.9153347
• 摩尔折射率: 91.9775 cm^3
• 极化性: 34.835598 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.57
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6