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

• ChemBase编号: 433745
• 分子式: C18H15F4N3O
• 平均质量: 365.3248128
• 单一同位素质量: 365.115125
• SMILES: n1c(noc1CNCc1c(C(F)(F)F)ccc(c1)F)c1c(C)cccc1
• Canonical SMILES: Fc1ccc(c(c1)CNCc1onc(n1)c1ccccc1C)C(F)(F)F
• InChI: InChI=1S/C18H15F4N3O/c1-11-4-2-3-5-14(11)17-24-16(26-25-17)10-23-9-12-8-13(19)6-7-15(12)18(20,21)22/h2-8,23H,9-10H2,1H3
• InChIKey: ZGOAJHRWGDHMMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0490994
• LogD (pH = 7.4): 5.0386467
• Log P: 5.090329
• 摩尔折射率: 100.5041 cm^3
• 极化性: 33.042206 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.34
• LOG S: -3.71
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 5