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

• ChemBase编号: 345819
• 分子式: C9H11F3N4O3
• 平均质量: 280.2038496
• 单一同位素质量: 280.07832489
• SMILES: c1(nc(no1)CN1CC(C(F)(F)F)OCC1)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)CN1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C9H11F3N4O3/c10-9(11,12)5-3-16(1-2-18-5)4-6-14-8(7(13)17)19-15-6/h5H,1-4H2,(H2,13,17)
• InChIKey: YJYGHJVSMNAJQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.143169
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08247522
• LogD (pH = 7.4): 0.08332793
• Log P: 0.08339037
• 摩尔折射率: 57.4779 cm^3
• 极化性: 20.697094 Å^3
• 极化表面积: 94.48 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: -0.09
• LOG S: -2.48
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4