sodium [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl](2H5)propanoylazanide

• ChemBase编号: 176159
• 分子式: C19H17N2NaO4S
• 平均质量: 392.40405
• 单一同位素质量: 392.08067232
• SMILES: c1cc(ccc1)c1c(c(on1)C)c1ccc(cc1)S(=O)(=O)[N-]C(=O)CC.[Na+]
• Canonical SMILES: CCC(=O)[N-]S(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1.[Na+]
• InChI: InChI=1S/C19H18N2O4S.Na/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15;/h4-12H,3H2,1-2H3,(H,21,22);/q;+1/p-1
• InChIKey: HQPVVKXJNZEAFW-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl](^2H₅)propanoylazanide
• IUPAC传统名: sodium [4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl](^2H₅)propanoylazanide
• 别名: N-[[4-(5-Methyl-3-phenyl-4-isoxazolyl)phenyl]sulfonyl]propanamide-d5 Sodium Salt; Dynastat-d5; Rayzon-d5; SC 69124A-d5; Parecoxib-d5 Sodium

登记号

• PubChem SID: 164232069
• PubChem CID: 71751429

理论计算性质

• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.2414484
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.71784
• LogD (pH = 7.4): 2.5722177
• Log P: 3.5128286
• 摩尔折射率: 98.1008 cm^3
• 极化性: 40.568073 Å^3

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White Solid
• 熔点: 270-294°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - P193277

Labelled Parecoxib (P193275). Anti-inflammatory, analgesic.

参考文献

• Fliri, A., et al.: J. Med. Chem., 52, 8038 (2009)
• Polascheck, N., et al.: Exper. Neurol., 224, 219 (2009)
• Gudbjornsson, B., et al.: Eur. J. Clin. Pharmacol., 66, 619 (2009)