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

• ChemBase编号: 399529
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1c(noc1CNC(Cn1ncnc1)C)c1c(C)cccc1
• Canonical SMILES: CC(Cn1cncn1)NCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C15H18N6O/c1-11-5-3-4-6-13(11)15-19-14(22-20-15)7-17-12(2)8-21-10-16-9-18-21/h3-6,9-10,12,17H,7-8H2,1-2H3
• InChIKey: RABWMVBPTBYNES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7584873
• LogD (pH = 7.4): 2.0216599
• Log P: 2.131259
• 摩尔折射率: 106.2867 cm^3
• 极化性: 31.813572 Å^3
• 极化表面积: 81.66 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: 1
• Log P: 2.11
• LOG S: -2.17
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6