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

• ChemBase编号: 322874
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: n1c(onc1c1cnccc1)C(NC(=O)Cc1ncccc1)C
• Canonical SMILES: O=C(NC(c1onc(n1)c1cccnc1)C)Cc1ccccn1
• InChI: InChI=1S/C16H15N5O2/c1-11(19-14(22)9-13-6-2-3-8-18-13)16-20-15(21-23-16)12-5-4-7-17-10-12/h2-8,10-11H,9H2,1H3,(H,19,22)
• InChIKey: QJEPDQGKNFYICE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.009228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5418414
• LogD (pH = 7.4): 1.5745851
• Log P: 1.5750248
• 摩尔折射率: 93.8594 cm^3
• 极化性: 32.1017 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -0.68
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5