methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[4-(trifluoromethoxy)phenyl]methyl}amine

• ChemBase编号: 367997
• 分子式: C13H14F3N3O2
• 平均质量: 301.2643696
• 单一同位素质量: 301.10381136
• SMILES: c1(nnc(o1)C)CN(Cc1ccc(OC(F)(F)F)cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C13H14F3N3O2/c1-9-17-18-12(20-9)8-19(2)7-10-3-5-11(6-4-10)21-13(14,15)16/h3-6H,7-8H2,1-2H3
• InChIKey: ULRJACRZQOMTQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[4-(trifluoromethoxy)phenyl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[4-(trifluoromethoxy)phenyl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-(trifluoromethoxy)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3141874
• LogD (pH = 7.4): 2.2082033
• Log P: 2.247898
• 摩尔折射率: 66.9769 cm^3
• 极化性: 25.775621 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 2.79
• LOG S: -2.77
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6