2-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)butan-1-ol

• ChemBase编号: 411863
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1c(onc1CC(C)C)c1cnc(NC(CO)CC)cc1
• Canonical SMILES: CCC(Nc1ccc(cn1)c1onc(n1)CC(C)C)CO
• InChI: InChI=1S/C15H22N4O2/c1-4-12(9-20)17-13-6-5-11(8-16-13)15-18-14(19-21-15)7-10(2)3/h5-6,8,10,12,20H,4,7,9H2,1-3H3,(H,16,17)
• InChIKey: RTWUWTFYMVDHCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)butan-1-ol
• IUPAC传统名: 2-({5-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)butan-1-ol
• 别名: 2-{[5-(3-isobutyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]amino}butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.1054325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7836344
• LogD (pH = 7.4): 2.8934913
• Log P: 2.8950984
• 摩尔折射率: 93.7621 cm^3
• 极化性: 31.235691 Å^3
• 极化表面积: 84.07 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: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.03
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 7