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

• ChemBase编号: 559182
• 分子式: C17H13F3N4O2
• 平均质量: 362.3059296
• 单一同位素质量: 362.09906034
• SMILES: n1c(noc1c1cnc(N2CC(C2)O)cc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N4O2/c18-17(19,20)12-3-1-2-10(6-12)15-22-16(26-23-15)11-4-5-14(21-7-11)24-8-13(25)9-24/h1-7,13,25H,8-9H2
• InChIKey: NMWPKVXLDZXFMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.76051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7935805
• LogD (pH = 7.4): 3.8678563
• Log P: 3.8688946
• 摩尔折射率: 109.7392 cm^3
• 极化性: 32.758736 Å^3
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.58
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4