4-(5-propyl-1,2-oxazole-3-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 359801
• 分子式: C12H15F3N2O3
• 平均质量: 292.2543096
• 单一同位素质量: 292.10347701
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H15F3N2O3/c1-2-3-8-6-9(16-20-8)11(18)17-4-5-19-10(7-17)12(13,14)15/h6,10H,2-5,7H2,1H3
• InChIKey: PLUDLUIPUWNCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-propyl-1,2-oxazole-3-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(5-propyl-1,2-oxazole-3-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(5-propyl-3-isoxazolyl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9846492
• LogD (pH = 7.4): 1.9846492
• Log P: 1.9846492
• 摩尔折射率: 64.4693 cm^3
• 极化性: 23.412949 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.67
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4