4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 713131
• 分子式: C13H13F3N4O2
• 平均质量: 314.2631296
• 单一同位素质量: 314.09906034
• SMILES: n1c(onc1C)c1cnc(N2CC(C(F)(F)F)OCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N4O2/c1-8-18-12(22-19-8)9-2-3-11(17-6-9)20-4-5-21-10(7-20)13(14,15)16/h2-3,6,10H,4-5,7H2,1H3
• InChIKey: XWUBLCQKNDMVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5914779
• LogD (pH = 7.4): 2.6662743
• Log P: 2.6673207
• 摩尔折射率: 83.1801 cm^3
• 极化性: 26.36998 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.02
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 3