N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 656102
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(noc1CC(C)C)CN(C(=O)COc1cnccc1)CC
• Canonical SMILES: CCN(C(=O)COc1cccnc1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H22N4O3/c1-4-20(10-14-18-15(23-19-14)8-12(2)3)16(21)11-22-13-6-5-7-17-9-13/h5-7,9,12H,4,8,10-11H2,1-3H3
• InChIKey: DVIJWECHMNJPIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(pyridin-3-yloxy)acetamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.512615
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6322082
• LogD (pH = 7.4): 1.6974616
• Log P: 1.6983764
• 摩尔折射率: 85.7697 cm^3
• 极化性: 32.558323 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.86
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8