2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 351689
• 分子式: C17H26N6O4
• 平均质量: 378.42614
• 单一同位素质量: 378.20155334
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H26N6O4/c1-3-5-8-14-20-23(17(25)22(14)4-2)11-15(24)18-10-13-19-16(27-21-13)12-7-6-9-26-12/h12H,3-11H2,1-2H3,(H,18,24)
• InChIKey: OWAOKNWEMDNTBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.445558
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9600471
• LogD (pH = 7.4): 1.9600435
• Log P: 1.9600471
• 摩尔折射率: 97.2598 cm^3
• 极化性: 36.72939 Å^3
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.34
• LOG S: -2.12
• 极化表面积: 117.07 Å^2
• 可自由旋转的化学键: 9