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

• ChemBase编号: 758355
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1n(cc(n1)CN(Cc1nc(no1)C1CC1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)C1CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H18N6O/c1-21(11-15-17-16(19-23-15)12-7-8-12)9-13-10-22(20-18-13)14-5-3-2-4-6-14/h2-6,10,12H,7-9,11H2,1H3
• InChIKey: JNNYXWNGNGTEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine
• IUPAC传统名: [(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl](methyl)[(1-phenyl-1,2,3-triazol-4-yl)methyl]amine
• 别名: 1-(3-cyclopropyl-1,2,4-oxadiazol-5-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): 2.4379132
• LogD (pH = 7.4): 2.4943268
• Log P: 2.4950955
• 摩尔折射率: 87.3765 cm^3
• 极化性: 32.99598 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: 1.4
• LOG S: -1.65
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6