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

• ChemBase编号: 475031
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: n1c(noc1CN(Cc1ccccc1)CCO)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCCN(Cc1onc(n1)c1ccc(cc1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C19H18F3N3O2/c20-19(21,22)16-8-6-15(7-9-16)18-23-17(27-24-18)13-25(10-11-26)12-14-4-2-1-3-5-14/h1-9,26H,10-13H2
• InChIKey: GOGBUKSVUWCVSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[benzyl({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]ethan-1-ol
• IUPAC传统名: 2-[benzyl({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)amino]ethanol
• 别名: 2-[benzyl({3-[4-(trifluoromethyl)phenyl]-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): 2.78308
• LogD (pH = 7.4): 4.0494943
• Log P: 4.1595626
• 摩尔折射率: 106.8335 cm^3
• 极化性: 35.839985 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: 3.52
• LOG S: -3.63
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7