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

• ChemBase编号: 578262
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NC(CO)C)cc1
• Canonical SMILES: OCC(Nc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C17H17FN4O2/c1-11(10-23)20-15-7-4-13(9-19-15)17-21-16(22-24-17)8-12-2-5-14(18)6-3-12/h2-7,9,11,23H,8,10H2,1H3,(H,19,20)
• InChIKey: VUVWLCAXRWNVDG-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]propan-1-ol
• IUPAC传统名: 2-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propan-1-ol
• 别名: 2-({5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}amino)-1-propanol

理论计算性质

JChem

• Acid pKa: 15.114034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8658345
• LogD (pH = 7.4): 2.9762216
• Log P: 2.9778376
• 摩尔折射率: 100.3999 cm^3
• 极化性: 33.144096 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: 2.28
• LOG S: -4.54
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6