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

• ChemBase编号: 851673
• 分子式: C16H20F3N3O
• 平均质量: 327.3447096
• 单一同位素质量: 327.15584694
• SMILES: n1c(onc1CC)C(NC(Cc1cc(C(F)(F)F)ccc1)C)C
• Canonical SMILES: CCc1noc(n1)C(NC(Cc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C16H20F3N3O/c1-4-14-21-15(23-22-14)11(3)20-10(2)8-12-6-5-7-13(9-12)16(17,18)19/h5-7,9-11,20H,4,8H2,1-3H3
• InChIKey: VRDNJKFUJRCKEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5472472
• LogD (pH = 7.4): 4.1468735
• Log P: 4.458472
• 摩尔折射率: 82.7544 cm^3
• 极化性: 30.372282 Å^3
• 极化表面积: 50.95 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: 1
• Log P: 3.26
• LOG S: -3.36
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 7