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

• ChemBase编号: 487194
• 分子式: C15H20FN3O2
• 平均质量: 293.3366032
• 单一同位素质量: 293.15395512
• SMILES: n1c(onc1Cc1c(F)cccc1)CN(C(C)C)CCO
• Canonical SMILES: OCCN(C(C)C)Cc1onc(n1)Cc1ccccc1F
• InChI: InChI=1S/C15H20FN3O2/c1-11(2)19(7-8-20)10-15-17-14(18-21-15)9-12-5-3-4-6-13(12)16/h3-6,11,20H,7-10H2,1-2H3
• InChIKey: ZDOUBTYEYWJGBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9749409
• LogD (pH = 7.4): 2.296788
• Log P: 2.4254248
• 摩尔折射率: 79.5662 cm^3
• 极化性: 29.684608 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 1.63
• LOG S: -1.25
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6