4-({2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}amino)-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 608241
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: n1c(onc1CCNc1cc(C(=O)NC(C)C)ncc1)C1OCCC1
• Canonical SMILES: CC(NC(=O)c1nccc(c1)NCCc1noc(n1)C1CCCO1)C
• InChI: InChI=1S/C17H23N5O3/c1-11(2)20-16(23)13-10-12(5-7-19-13)18-8-6-15-21-17(25-22-15)14-4-3-9-24-14/h5,7,10-11,14H,3-4,6,8-9H2,1-2H3,(H,18,19)(H,20,23)
• InChIKey: OJKZKZSEBHFLLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}amino)-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: N-isopropyl-4-({2-[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}amino)pyridine-2-carboxamide
• 别名: N-isopropyl-4-({2-[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]ethyl}amino)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.713129
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1109251
• LogD (pH = 7.4): 1.1912212
• Log P: 1.1923558
• 摩尔折射率: 94.4846 cm^3
• 极化性: 34.63896 Å^3
• 极化表面积: 102.17 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: 6
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.23
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 7