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

• ChemBase编号: 332588
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCCO)cc1
• Canonical SMILES: OCCNc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H15FN4O2/c17-13-4-1-11(2-5-13)9-15-20-16(23-21-15)12-3-6-14(19-10-12)18-7-8-22/h1-6,10,22H,7-9H2,(H,18,19)
• InChIKey: DFCPFRCYPHQRDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.585419
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4480863
• LogD (pH = 7.4): 2.5656066
• Log P: 2.567343
• 摩尔折射率: 95.9811 cm^3
• 极化性: 31.311592 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.81
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6