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

• ChemBase编号: 570053
• 分子式: C17H20N6O4
• 平均质量: 372.3785
• 单一同位素质量: 372.15460315
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NCc1nc(no1)COC)CC
• Canonical SMILES: COCc1noc(n1)CNC(=O)Cn1nc(n(c1=O)CC)c1ccccc1
• InChI: InChI=1S/C17H20N6O4/c1-3-22-16(12-7-5-4-6-8-12)20-23(17(22)25)10-14(24)18-9-15-19-13(11-26-2)21-27-15/h4-8H,3,9-11H2,1-2H3,(H,18,24)
• InChIKey: ALJDVROSDZRGCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.115123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6504431
• LogD (pH = 7.4): 1.6504356
• Log P: 1.6504432
• 摩尔折射率: 96.8151 cm^3
• 极化性: 35.962566 Å^3
• 极化表面积: 113.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.35
• 极化表面积: 117.07 Å^2
• 可自由旋转的化学键: 8