6-(furan-3-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 450875
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1c(onc1CNC(=O)c1cnc(c2cocc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)c1cocc1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H16N4O3/c1-10(2)16-19-14(20-23-16)8-18-15(21)11-3-4-13(17-7-11)12-5-6-22-9-12/h3-7,9-10H,8H2,1-2H3,(H,18,21)
• InChIKey: KTSIYHLOFOBRLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(furan-3-yl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-(furan-3-yl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-(3-furyl)-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.443462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3866813
• LogD (pH = 7.4): 2.3870184
• Log P: 2.387023
• 摩尔折射率: 83.5353 cm^3
• 极化性: 32.093567 Å^3
• 极化表面积: 94.05 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: 1.53
• LOG S: -2.78
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5