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

• ChemBase编号: 343675
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1ccccc1)CCO
• Canonical SMILES: OCCN(Cc1onc(n1)Cc1cccc(c1)F)Cc1ccccc1
• InChI: InChI=1S/C19H20FN3O2/c20-17-8-4-7-16(11-17)12-18-21-19(25-22-18)14-23(9-10-24)13-15-5-2-1-3-6-15/h1-8,11,24H,9-10,12-14H2
• InChIKey: RSGLMLXXMDLJJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4828122
• LogD (pH = 7.4): 3.3537781
• Log P: 3.3909872
• 摩尔折射率: 95.0114 cm^3
• 极化性: 35.558147 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.67
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8