2-methoxyphenyl 2-{2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetamido}acetate

• ChemBase编号: 70612
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: C(=O)(CNC(=O)Cc1n(c(cc1)C(=O)c1ccc(cc1)C)C)Oc1c(cccc1)OC
• Canonical SMILES: COc1ccccc1OC(=O)CNC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27)
• InChIKey: CWJNMKKMGIAGDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyphenyl 2-{2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetamido}acetate
• IUPAC传统名: amtolmetin guacil
• 别名: N-[2-[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl]glycine 2-Methoxyphenyl Ester; Amtolmethin Guacil; Amtolmetin Guacyl; Amtolmetin Guacil; 2-Methoxyphenyl 2-(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetamido)acetate

登记号

• CAS号: 87344-06-7
• MDL号: MFCD00866153
• PubChem SID: 162036327
• PubChem CID: 65655

理论计算性质

• Acid pKa: 12.1163025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2682288
• LogD (pH = 7.4): 3.2682216
• Log P: 3.268229
• 摩尔折射率: 116.2062 cm^3
• 极化性: 44.650116 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%

详细说明

Toronto Research Chemicals - A635350

Analgesic; anti-inflammatory used in the treatment of rheumatoid arthritis,

参考文献

• Montrone, F., et al.: J. Int. Med. Res., 28, 91 (2000)
• Tubaro, E., et al.: Eur. J. Pharmacol., 467, 173 (2000)
• Cherkasov, A., et al.: Int. J. Mol. Sci., 6, 63 (2000)