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

• ChemBase编号: 449427
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1c(onc1CCNC(=O)C(=O)c1cnccc1)C1CCCC1
• Canonical SMILES: O=C(C(=O)c1cccnc1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H18N4O3/c21-14(12-6-3-8-17-10-12)15(22)18-9-7-13-19-16(23-20-13)11-4-1-2-5-11/h3,6,8,10-11H,1-2,4-5,7,9H2,(H,18,22)
• InChIKey: JYUVJNWVFJGRSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.108519
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4918848
• LogD (pH = 7.4): 1.4952674
• Log P: 1.4953187
• 摩尔折射率: 83.2984 cm^3
• 极化性: 31.225107 Å^3
• 极化表面积: 97.98 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: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.28
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 6