2-[methyl(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]ethan-1-ol

• ChemBase编号: 846574
• 分子式: C17H15F3N4O2
• 平均质量: 364.3218096
• 单一同位素质量: 364.1147104
• SMILES: n1c(noc1c1cnc(N(CCO)C)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCN(c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H15F3N4O2/c1-24(7-8-25)14-6-5-12(10-21-14)16-22-15(23-26-16)11-3-2-4-13(9-11)17(18,19)20/h2-6,9-10,25H,7-8H2,1H3
• InChIKey: HUELDXPNAFDPJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]ethan-1-ol
• IUPAC传统名: 2-[methyl(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]ethanol
• 别名: 2-[methyl(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}-2-pyridinyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.577179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8955996
• LogD (pH = 7.4): 3.9805067
• Log P: 3.9817097
• 摩尔折射率: 112.038 cm^3
• 极化性: 33.461758 Å^3
• 极化表面积: 75.28 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.35
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 5