N-(dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)morpholine-4-carboxamide

• ChemBase编号: 603999
• 分子式: C11H14F3N3O3
• 平均质量: 293.2423696
• 单一同位素质量: 293.09872598
• SMILES: c1(NC(=O)N2CC(C(F)(F)F)OCC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Nc1c(C)noc1C
• InChI: InChI=1S/C11H14F3N3O3/c1-6-9(7(2)20-16-6)15-10(18)17-3-4-19-8(5-17)11(12,13)14/h8H,3-5H2,1-2H3,(H,15,18)
• InChIKey: MVPAMWQHPUTONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)morpholine-4-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-2-(trifluoromethyl)morpholine-4-carboxamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-2-(trifluoromethyl)morpholine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.701103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.816586
• LogD (pH = 7.4): 0.8163961
• Log P: 0.8166025
• 摩尔折射率: 64.7691 cm^3
• 极化性: 22.908257 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -2.86
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 2