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

• ChemBase编号: 439582
• 分子式: C15H18F3N3O
• 平均质量: 313.3181296
• 单一同位素质量: 313.14019687
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C15H18F3N3O/c1-3-21(4-2)10-14-19-13(20-22-14)9-11-6-5-7-12(8-11)15(16,17)18/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: LQUDMXAKXABADT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1760154
• LogD (pH = 7.4): 3.6098409
• Log P: 3.7880125
• 摩尔折射率: 79.361 cm^3
• 极化性: 28.623827 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: 3.11
• LOG S: -3.13
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3