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

• ChemBase编号: 585478
• 分子式: C18H17F3N4O2
• 平均质量: 378.3483896
• 单一同位素质量: 378.13036046
• SMILES: n1c(noc1c1cnc(NC(CCO)C)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCC(Nc1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H17F3N4O2/c1-11(7-8-26)23-15-6-5-13(10-22-15)17-24-16(25-27-17)12-3-2-4-14(9-12)18(19,20)21/h2-6,9-11,26H,7-8H2,1H3,(H,22,23)
• InChIKey: YTDSFBVPYOYRDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.924218
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7030287
• LogD (pH = 7.4): 3.817779
• Log P: 3.8194683
• 摩尔折射率: 117.0874 cm^3
• 极化性: 35.282814 Å^3
• 极化表面积: 84.07 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: 5
• 质子供体: 2
• Log P: 4.23
• LOG S: -5.57
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 7