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

• ChemBase编号: 854809
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(c2nc(no2)C)nnn(c1)CCCc1ccccc1
• Canonical SMILES: Cc1noc(n1)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C14H15N5O/c1-11-15-14(20-17-11)13-10-19(18-16-13)9-5-8-12-6-3-2-4-7-12/h2-4,6-7,10H,5,8-9H2,1H3
• InChIKey: ABMUMMSZPPKSOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-methyl-5-[1-(3-phenylpropyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazole
• 别名: 3-methyl-5-[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]-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): 3.0038397
• LogD (pH = 7.4): 3.00384
• Log P: 3.00384
• 摩尔折射率: 97.2571 cm^3
• 极化性: 28.404207 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.85
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5