2-[(4-methoxyphenoxycarbonyl)({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}methyl)amino]acetic acid

• ChemBase编号: 174860
• 分子式: C29H28N2O7
• 平均质量: 516.54182
• 单一同位素质量: 516.18965125
• SMILES: c1(ccc(cc1)CN(C(=O)Oc1ccc(cc1)OC)CC(=O)O)OCCc1nc(oc1C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)OC(=O)N(Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1)CC(=O)O
• InChI: InChI=1S/C29H28N2O7/c1-20-26(30-28(37-20)22-6-4-3-5-7-22)16-17-36-24-10-8-21(9-11-24)18-31(19-27(32)33)29(34)38-25-14-12-23(35-2)13-15-25/h3-15H,16-19H2,1-2H3,(H,32,33)
• InChIKey: IRLWJILLXJGJTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenoxycarbonyl)({4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}methyl)amino]acetic acid
• IUPAC传统名: muraglitazar
• 别名: N-[(4-Methoxyphenoxy)carbonyl]-N-[[4-[2-(5-methyl-2-phenyl-4-oxazolyl)ethoxy]phenyl]methyl]glycine; BMS 298585; Pargluva; Muraglitazar

登记号

• CAS号: 331741-94-7
• PubChem SID: 164230770
• PubChem CID: 206044

理论计算性质

• Acid pKa: 3.185523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.497472
• LogD (pH = 7.4): 1.3422444
• Log P: 4.790608
• 摩尔折射率: 149.0346 cm^3
• 极化性: 54.105328 Å^3
• 极化表面积: 111.33 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 123-125°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M796500

It is a peroxisome proliferator-activated receptor (PPAR) α/γ dual agonist.

参考文献

• Barlocco, D., et al.: Curr. Opin. Invest. Drugs, 6, 427 (2005)
• Devasthale, P.V., et al.: J. Med. Chem., 48, 2248 (2005)
• Kendall, D.M., et al.: Diabetes care, 29, 1016 (2005)