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

• ChemBase编号: 353057
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: n1c(noc1CN(C(=O)Cc1cscc1)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)Cc1cscc1
• InChI: InChI=1S/C15H14N4O2S/c1-19(14(20)8-11-5-7-22-10-11)9-13-17-15(18-21-13)12-4-2-3-6-16-12/h2-7,10H,8-9H2,1H3
• InChIKey: DXEYYYXLASCZOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2573838
• LogD (pH = 7.4): 2.2573838
• Log P: 2.2573838
• 摩尔折射率: 93.5249 cm^3
• 极化性: 31.67993 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.73
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5