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

• ChemBase编号: 725537
• 分子式: C14H14F3N3O2
• 平均质量: 313.2750696
• 单一同位素质量: 313.10381136
• SMILES: n1c(cc(o1)CN1CC(C(F)(F)F)OCC1)c1cnccc1
• Canonical SMILES: FC(C1OCCN(C1)Cc1onc(c1)c1cccnc1)(F)F
• InChI: InChI=1S/C14H14F3N3O2/c15-14(16,17)13-9-20(4-5-21-13)8-11-6-12(19-22-11)10-2-1-3-18-7-10/h1-3,6-7,13H,4-5,8-9H2
• InChIKey: UXMDKRRZHCUZEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 72.7223 cm^3
• 极化性: 28.188221 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.554671
• LogD (pH = 7.4): 1.8067257
• Log P: 1.8109552

Provided by Chembridge

• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -0.87