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

• ChemBase编号: 471623
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: n1c(noc1CN(C(=O)CCCn1ncnc1)C)c1cnccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1cccnc1)C)CCCn1cncn1
• InChI: InChI=1S/C15H17N7O2/c1-21(14(23)5-3-7-22-11-17-10-18-22)9-13-19-15(20-24-13)12-4-2-6-16-8-12/h2,4,6,8,10-11H,3,5,7,9H2,1H3
• InChIKey: FSLVLQYPGQTFMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.056774203
• LogD (pH = 7.4): 0.06272263
• Log P: 0.06279907
• 摩尔折射率: 109.1 cm^3
• 极化性: 32.658276 Å^3
• 极化表面积: 102.83 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: 7
• 质子供体: 0
• Log P: -0.17
• LOG S: -2.75
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 7