N,N-diethyl-2-[4-(3-propyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]acetamide

• ChemBase编号: 677279
• 分子式: C13H20N6O2
• 平均质量: 292.3369
• 单一同位素质量: 292.16477391
• SMILES: c1(c2nc(no2)CCC)nnn(c1)CC(=O)N(CC)CC
• Canonical SMILES: CCCc1noc(n1)c1nnn(c1)CC(=O)N(CC)CC
• InChI: InChI=1S/C13H20N6O2/c1-4-7-11-14-13(21-16-11)10-8-19(17-15-10)9-12(20)18(5-2)6-3/h8H,4-7,9H2,1-3H3
• InChIKey: DUWOJKGXUFXITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-[4-(3-propyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]acetamide
• IUPAC传统名: N,N-diethyl-2-[4-(3-propyl-1,2,4-oxadiazol-5-yl)-1,2,3-triazol-1-yl]acetamide
• 别名: N,N-diethyl-2-[4-(3-propyl-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl]acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5556778
• LogD (pH = 7.4): 1.5556779
• Log P: 1.5556779
• 摩尔折射率: 99.7138 cm^3
• 极化性: 29.438103 Å^3
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -1.9
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 7