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

• ChemBase编号: 657618
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: n1c(noc1CN(C(=O)CCCc1sccc1)C)c1ncccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccn1)C)CCCc1cccs1
• InChI: InChI=1S/C17H18N4O2S/c1-21(16(22)9-4-6-13-7-5-11-24-13)12-15-19-17(20-23-15)14-8-2-3-10-18-14/h2-3,5,7-8,10-11H,4,6,9,12H2,1H3
• InChIKey: UKTNMCYUTMSFLK-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}-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(thiophen-2-yl)butanamide
• 别名: N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(2-thienyl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2714589
• LogD (pH = 7.4): 3.2714589
• Log P: 3.2714589
• 摩尔折射率: 102.665 cm^3
• 极化性: 35.35185 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.63
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 7