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

• ChemBase编号: 466144
• 分子式: C20H21F3N4O
• 平均质量: 390.4021496
• 单一同位素质量: 390.16674597
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1onc(n1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H21F3N4O/c1-3-14-7-8-17(24-11-14)12-27(2)13-19-25-18(26-28-19)10-15-5-4-6-16(9-15)20(21,22)23/h4-9,11H,3,10,12-13H2,1-2H3
• InChIKey: JBTJAKADJCXSRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.455252
• LogD (pH = 7.4): 4.656404
• Log P: 4.6596746
• 摩尔折射率: 101.4395 cm^3
• 极化性: 37.174534 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.51
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6