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

• ChemBase编号: 612927
• 分子式: C17H15F3N4O2
• 平均质量: 364.3218096
• 单一同位素质量: 364.1147104
• SMILES: n1c(noc1c1cnc(NC(CO)C)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCC(Nc1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H15F3N4O2/c1-10(9-25)22-14-6-5-12(8-21-14)16-23-15(24-26-16)11-3-2-4-13(7-11)17(18,19)20/h2-8,10,25H,9H2,1H3,(H,21,22)
• InChIKey: VXSZMRUBUBQSIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.114021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6349845
• LogD (pH = 7.4): 3.7448063
• Log P: 3.7464128
• 摩尔折射率: 112.222 cm^3
• 极化性: 33.46209 Å^3
• 极化表面积: 84.07 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: 2
• Log P: 3.28
• LOG S: -5.47
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 5