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

• ChemBase编号: 631019
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: n1c(onc1CCN(Cc1c(C(F)(F)F)cccc1)C)C1CC1
• Canonical SMILES: CN(Cc1ccccc1C(F)(F)F)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C16H18F3N3O/c1-22(9-8-14-20-15(23-21-14)11-6-7-11)10-12-4-2-3-5-13(12)16(17,18)19/h2-5,11H,6-10H2,1H3
• InChIKey: FOWMJIUPWICDRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2285875
• LogD (pH = 7.4): 3.0200284
• Log P: 3.9141455
• 摩尔折射率: 81.8531 cm^3
• 极化性: 29.668041 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.69
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 7