4-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 440869
• 分子式: C15H15F3N2O4S
• 平均质量: 376.3508096
• 单一同位素质量: 376.07046263
• SMILES: S(=O)(=O)(N1CC(C(F)(F)F)OCC1)c1cc(c2oncc2)ccc1C
• Canonical SMILES: Cc1ccc(cc1S(=O)(=O)N1CCOC(C1)C(F)(F)F)c1ccno1
• InChI: InChI=1S/C15H15F3N2O4S/c1-10-2-3-11(12-4-5-19-24-12)8-13(10)25(21,22)20-6-7-23-14(9-20)15(16,17)18/h2-5,8,14H,6-7,9H2,1H3
• InChIKey: DUJLCWGHWOWWNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[2-methyl-5-(1,2-oxazol-5-yl)benzenesulfonyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[(5-isoxazol-5-yl-2-methylphenyl)sulfonyl]-2-(trifluoromethyl)morpholine

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.14
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.2681825
• LogD (pH = 7.4): 2.268185
• Log P: 2.268185
• 摩尔折射率: 83.701 cm^3
• 极化性: 32.88515 Å^3
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4