3-(cyclopropylmethoxy)-4-(4-methanesulfonylphenyl)-5,5-dimethyl-2,5-dihydrofuran-2-one

• ChemBase编号: 168986
• 分子式: C17H20O5S
• 平均质量: 336.4027
• 单一同位素质量: 336.10314474
• SMILES: C1(=C(C(=O)OC1(C)C)OCC1CC1)c1ccc(cc1)S(=O)(=O)C
• Canonical SMILES: O=C1OC(C(=C1OCC1CC1)c1ccc(cc1)S(=O)(=O)C)(C)C
• InChI: InChI=1S/C17H20O5S/c1-17(2)14(12-6-8-13(9-7-12)23(3,19)20)15(16(18)22-17)21-10-11-4-5-11/h6-9,11H,4-5,10H2,1-3H3
• InChIKey: FULAPETWGIGNMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethoxy)-4-(4-methanesulfonylphenyl)-5,5-dimethyl-2,5-dihydrofuran-2-one
• IUPAC传统名: equioxx
• 别名: 3-(Cyclopropylmethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone; Equioxx; Equixx; Librens; ML 1785713; Previcox; Firocoxib

登记号

• CAS号: 189954-96-9
• PubChem SID: 162263118
• PubChem CID: 208910

理论计算性质

• Acid pKa: 19.68883
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9647214
• LogD (pH = 7.4): 1.9647214
• Log P: 1.9647214
• 摩尔折射率: 87.3456 cm^3
• 极化性: 34.5769 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Solid
• 熔点: 78-80°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - F356000

A selective cyclooxygenase-2-(COX-2) inhibitor. Anti-inflammatory; analgesic.

参考文献

• McCann, M.E., et al.: Am. J. Vet. Res., 65, 503 (2004)