4-{[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 757171
• 分子式: C13H13F3N2O5S
• 平均质量: 366.3129296
• 单一同位素质量: 366.04972719
• SMILES: S(=O)(=O)(c1oc(c2onc(c2)C)cc1)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cc1noc(c1)c1ccc(o1)S(=O)(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H13F3N2O5S/c1-8-6-10(23-17-8)9-2-3-12(22-9)24(19,20)18-4-5-21-11(7-18)13(14,15)16/h2-3,6,11H,4-5,7H2,1H3
• InChIKey: APMJBMNZNSAQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(3-methyl-1,2-oxazol-5-yl)furan-2-yl]sulfonyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[5-(3-methyl-1,2-oxazol-5-yl)furan-2-ylsulfonyl]-2-(trifluoromethyl)morpholine
• 别名: 4-{[5-(3-methylisoxazol-5-yl)-2-furyl]sulfonyl}-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0356678
• LogD (pH = 7.4): 1.0356712
• Log P: 1.0356712
• 摩尔折射率: 74.8955 cm^3
• 极化性: 29.993025 Å^3
• 极化表面积: 85.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.16
• 极化表面积: 85.78 Å^2
• 可自由旋转的化学键: 3