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

• ChemBase编号: 476237
• 分子式: C17H22F3N3O
• 平均质量: 341.3712896
• 单一同位素质量: 341.171497
• SMILES: n1c(onc1C(C)C)C(NC(Cc1cc(C(F)(F)F)ccc1)C)C
• Canonical SMILES: CC(NC(c1onc(n1)C(C)C)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O/c1-10(2)15-22-16(24-23-15)12(4)21-11(3)8-13-6-5-7-14(9-13)17(18,19)20/h5-7,9-12,21H,8H2,1-4H3
• InChIKey: LXCQIVKQRWYIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}({1-[3-(trifluoromethyl)phenyl]propan-2-yl})amine
• IUPAC传统名: [1-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]({1-[3-(trifluoromethyl)phenyl]propan-2-yl})amine
• 别名: N-[1-(3-isopropyl-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): 3.0864403
• LogD (pH = 7.4): 4.6848917
• Log P: 4.9951334
• 摩尔折射率: 87.3289 cm^3
• 极化性: 32.19132 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: 3.66
• LOG S: -3.8
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 7