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

• ChemBase编号: 679350
• 分子式: C17H18F3N3O3
• 平均质量: 369.3383296
• 单一同位素质量: 369.13002611
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O3/c18-17(19,20)14-4-2-1-3-12(14)10-21-16(24)15-9-13(26-22-15)11-23-5-7-25-8-6-23/h1-4,9H,5-8,10-11H2,(H,21,24)
• InChIKey: UGESPSITNFWUNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.133837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8723035
• LogD (pH = 7.4): 2.0405416
• Log P: 2.043177
• 摩尔折射率: 89.1841 cm^3
• 极化性: 32.517155 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: 2.25
• LOG S: -3.05
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 5