5-(morpholin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 534921
• 分子式: C11H14F3N3O3
• 平均质量: 293.2423696
• 单一同位素质量: 293.09872598
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCC(F)(F)F
• InChI: InChI=1S/C11H14F3N3O3/c12-11(13,14)7-15-10(18)9-5-8(20-16-9)6-17-1-3-19-4-2-17/h5H,1-4,6-7H2,(H,15,18)
• InChIKey: QWBGOIJHPIGZEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(morpholin-4-ylmethyl)-N-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxamide
• 别名: 5-(4-morpholinylmethyl)-N-(2,2,2-trifluoroethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.110985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2250894
• LogD (pH = 7.4): 0.3933161
• Log P: 0.39595157
• 摩尔折射率: 64.0479 cm^3
• 极化性: 23.206112 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.02
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4