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

• ChemBase编号: 371913
• 分子式: C18H16F3N3O
• 平均质量: 347.3343496
• 单一同位素质量: 347.12454681
• SMILES: n1c(noc1CN(Cc1cc(C(F)(F)F)ccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N3O/c1-24(11-13-6-5-9-15(10-13)18(19,20)21)12-16-22-17(23-25-16)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3
• InChIKey: MASCOBICGCUTFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.547085
• LogD (pH = 7.4): 4.7573104
• Log P: 4.8515077
• 摩尔折射率: 100.5412 cm^3
• 极化性: 33.341053 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.84
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5