5-methyl-3-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,4-oxadiazole

• ChemBase编号: 709217
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1nc(cn1CCc1nc(on1)C)CC(c1ccccc1)C
• Canonical SMILES: Cc1onc(n1)CCn1nnc(c1)CC(c1ccccc1)C
• InChI: InChI=1S/C16H19N5O/c1-12(14-6-4-3-5-7-14)10-15-11-21(20-18-15)9-8-16-17-13(2)22-19-16/h3-7,11-12H,8-10H2,1-2H3
• InChIKey: XEMPEDFTHVCDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,4-oxadiazole
• IUPAC传统名: 5-methyl-3-{2-[4-(2-phenylpropyl)-1,2,3-triazol-1-yl]ethyl}-1,2,4-oxadiazole
• 别名: 5-methyl-3-{2-[4-(2-phenylpropyl)-1H-1,2,3-triazol-1-yl]ethyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.963022
• LogD (pH = 7.4): 2.9630265
• Log P: 2.9630268
• 摩尔折射率: 95.6609 cm^3
• 极化性: 31.226234 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.33
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 6