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

• ChemBase编号: 539169
• 分子式: C17H15F3N4O2
• 平均质量: 364.3218096
• 单一同位素质量: 364.1147104
• SMILES: n1c(noc1c1cnc(NCCCO)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCCNc1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O2/c18-17(19,20)13-4-1-3-11(9-13)15-23-16(26-24-15)12-5-6-14(22-10-12)21-7-2-8-25/h1,3-6,9-10,25H,2,7-8H2,(H,21,22)
• InChIKey: HMLXJWZQCAAYLC-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]propan-1-ol
• IUPAC传统名: 3-[(5-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)amino]propan-1-ol
• 别名: 3-[(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: 15.9330635
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2850626
• LogD (pH = 7.4): 3.407159
• Log P: 3.4089737
• 摩尔折射率: 112.6686 cm^3
• 极化性: 33.4622 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: 3.34
• LOG S: -5.54
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 6