2-(pyridin-2-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

• ChemBase编号: 397256
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: n1c(noc1CNC(=O)Cc1ncccc1)Cc1sccc1
• Canonical SMILES: O=C(Cc1ccccn1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C15H14N4O2S/c20-14(8-11-4-1-2-6-16-11)17-10-15-18-13(19-21-15)9-12-5-3-7-22-12/h1-7H,8-10H2,(H,17,20)
• InChIKey: XBUMBTCJFBBUPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(pyridin-2-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide
• 别名: 2-pyridin-2-yl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.099302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1307616
• LogD (pH = 7.4): 2.1578066
• Log P: 2.1581714
• 摩尔折射率: 82.3475 cm^3
• 极化性: 30.931755 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -1.75
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6