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

• ChemBase编号: 640689
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: n1c(onc1CN(Cc1c(OC(F)(F)F)cccc1)C)C1CC1
• Canonical SMILES: CN(Cc1ccccc1OC(F)(F)F)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C15H16F3N3O2/c1-21(9-13-19-14(23-20-13)10-6-7-10)8-11-4-2-3-5-12(11)22-15(16,17)18/h2-5,10H,6-9H2,1H3
• InChIKey: DJDPOTFHODYRQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2855
• LogD (pH = 7.4): 4.421216
• Log P: 4.423252
• 摩尔折射率: 74.2503 cm^3
• 极化性: 28.694323 Å^3
• 极化表面积: 51.39 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: 0
• Log P: 2.77
• LOG S: -2.94
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 7