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

• ChemBase编号: 760800
• 分子式: C19H17F4N3O
• 平均质量: 379.3513928
• 单一同位素质量: 379.13077506
• SMILES: n1c(onc1Cc1cc(F)ccc1)CN(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CN(Cc1onc(n1)Cc1cccc(c1)F)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H17F4N3O/c1-26(11-13-5-7-15(8-6-13)19(21,22)23)12-18-24-17(25-27-18)10-14-3-2-4-16(20)9-14/h2-9H,10-12H2,1H3
• InChIKey: CCMWULBIFSERIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0720696
• LogD (pH = 7.4): 4.9257936
• Log P: 4.961256
• 摩尔折射率: 94.6928 cm^3
• 极化性: 34.224342 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: 3.96
• LOG S: -4.43
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6