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

• ChemBase编号: 428568
• 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(NCC(O)C)cc1
• Canonical SMILES: CC(CNc1ccc(cn1)c1onc(n1)Cc1ccc(cc1)F)O
• InChI: InChI=1S/C17H17FN4O2/c1-11(23)9-19-15-7-4-13(10-20-15)17-21-16(22-24-17)8-12-2-5-14(18)6-3-12/h2-7,10-11,23H,8-9H2,1H3,(H,19,20)
• InChIKey: ILAHPJKFUICLGB-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]propan-2-ol
• IUPAC传统名: 1-[(5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propan-2-ol
• 别名: 1-({5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}amino)propan-2-ol

理论计算性质

JChem

• Log P: 2.9778376
• 摩尔折射率: 100.3999 cm^3
• 极化性: 33.14416 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
• Acid pKa: 15.279919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8592372
• LogD (pH = 7.4): 2.9761121

Provided by Chembridge

• Log P: 3.06
• LOG S: -4.21
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2