N-methyl-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 492117
• 分子式: C10H13F3N4O3
• 平均质量: 294.2304296
• 单一同位素质量: 294.09397496
• SMILES: c1(nc(no1)CN1CC(C(F)(F)F)OCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C10H13F3N4O3/c1-14-8(18)9-15-7(16-20-9)5-17-2-3-19-6(4-17)10(11,12)13/h6H,2-5H2,1H3,(H,14,18)
• InChIKey: PBHOUNPUBCKYBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-methyl-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: N-methyl-3-{[2-(trifluoromethyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.611402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31806374
• LogD (pH = 7.4): 0.31894132
• Log P: 0.31897724
• 摩尔折射率: 62.3746 cm^3
• 极化性: 22.466198 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.87
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4