1-{2-[5-(2-hydroxy-6-methylpyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 524269
• 分子式: C14H16N4O3
• 平均质量: 288.30184
• 单一同位素质量: 288.12224039
• SMILES: n1c(onc1CCN1C(=O)CCC1)c1cc(nc(c1)C)O
• Canonical SMILES: Cc1nc(O)cc(c1)c1onc(n1)CCN1CCCC1=O
• InChI: InChI=1S/C14H16N4O3/c1-9-7-10(8-12(19)15-9)14-16-11(17-21-14)4-6-18-5-2-3-13(18)20/h7-8H,2-6H2,1H3,(H,15,19)
• InChIKey: FOIPJPNAOAMGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(2-hydroxy-6-methylpyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[5-(2-hydroxy-6-methylpyridin-4-yl)-1,2,4-oxadiazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[5-(2-hydroxy-6-methyl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]ethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 11.1812315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2461303
• LogD (pH = 7.4): 1.2460655
• Log P: 1.2461356
• 摩尔折射率: 86.424 cm^3
• 极化性: 28.780712 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.64
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4