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

• ChemBase编号: 661807
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: n1c(noc1CN(Cc1nnn(c1)c1ccccc1)C)c1ncccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccn1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H17N7O/c1-24(11-14-12-25(23-21-14)15-7-3-2-4-8-15)13-17-20-18(22-26-17)16-9-5-6-10-19-16/h2-10,12H,11,13H2,1H3
• InChIKey: PASGGULWMFYFJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6301734
• LogD (pH = 7.4): 2.7743974
• Log P: 2.776584
• 摩尔折射率: 108.2351 cm^3
• 极化性: 37.66859 Å^3
• 极化表面积: 85.76 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: 7
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.82
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 6