(5E)-5-{[4-(2-cyclohexylethoxy)-3-methoxyphenyl]methylidene}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 165205
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: S1/C(=C/c2ccc(c(c2)OC)OCCC2CCCCC2)/C(=O)NC1=O
• Canonical SMILES: COc1cc(ccc1OCCC1CCCCC1)/C=C\1/SC(=O)NC1=O
• InChI: InChI=1S/C19H23NO4S/c1-23-16-11-14(12-17-18(21)20-19(22)25-17)7-8-15(16)24-10-9-13-5-3-2-4-6-13/h7-8,11-13H,2-6,9-10H2,1H3,(H,20,21,22)/b17-12+
• InChIKey: REFPRDWFDSQKAG-SFQUDFHCSA-N

名称和登记号

名称

• IUPAC标准名: (5E)-5-{[4-(2-cyclohexylethoxy)-3-methoxyphenyl]methylidene}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: (5E)-5-{[4-(2-cyclohexylethoxy)-3-methoxyphenyl]methylidene}-1,3-thiazolidine-2,4-dione
• 别名: 5-[[4-(2-Cyclohexylethoxy)-3-methoxyphenyl]methylene]-2,4-thiazolidinedione

登记号

• CAS号: 1239610-60-6
• PubChem SID: 162259338
• PubChem CID: 71315078

理论计算性质

• Acid pKa: 7.9026146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.013819
• LogD (pH = 7.4): 3.8983643
• Log P: 4.015515
• 摩尔折射率: 99.5704 cm^3
• 极化性: 38.395943 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C988015

A thiazolidinedione analogue prepared for use as a 15-hydroxyprostaglandin dehydrogenase (15-PGDH) inhibitor and wound healing promoter.

参考文献

• Wu, Y. et al.: J. Med. Chem., 54, 5260 (2011)