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

• ChemBase编号: 465978
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCC(O)CC)cc1
• Canonical SMILES: CCC(CNc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F)O
• InChI: InChI=1S/C18H19FN4O2/c1-2-15(24)11-21-16-8-5-13(10-20-16)18-22-17(23-25-18)9-12-3-6-14(19)7-4-12/h3-8,10,15,24H,2,9,11H2,1H3,(H,20,21)
• InChIKey: KZWHFBTUDZQZNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]butan-2-ol
• IUPAC传统名: 1-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]butan-2-ol
• 别名: 1-({5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)-2-butanol

理论计算性质

JChem

• Acid pKa: 14.890237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3524704
• LogD (pH = 7.4): 3.4693215
• Log P: 3.4710464
• 摩尔折射率: 104.9239 cm^3
• 极化性: 34.97802 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: 2.81
• LOG S: -5.03
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6