N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 399243
• 分子式: C17H17F4N3O3
• 平均质量: 387.3287928
• 单一同位素质量: 387.1206043
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C17H17F4N3O3/c18-14-2-1-12(17(19,20)21)7-11(14)9-22-16(25)15-8-13(27-23-15)10-24-3-5-26-6-4-24/h1-2,7-8H,3-6,9-10H2,(H,22,25)
• InChIKey: NLRVMGOLDFWFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)benzyl]-5-(4-morpholinylmethyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.086329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0150058
• LogD (pH = 7.4): 2.1832428
• Log P: 2.185879
• 摩尔折射率: 89.4005 cm^3
• 极化性: 32.358356 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.72
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5