propan-2-yl 2-{4-[(4-chlorophenyl)(hydroxy)methyl]phenoxy}-2-(2H3)methyl(2H3)propanoate

• ChemBase编号: 167602
• 分子式: C20H23ClO4
• 平均质量: 362.84722
• 单一同位素质量: 362.1284869
• SMILES: c1c(ccc(c1)C(c1ccc(cc1)OC(C(=O)OC(C)C)(C)C)O)Cl
• Canonical SMILES: CC(OC(=O)C(Oc1ccc(cc1)C(c1ccc(cc1)Cl)O)(C)C)C
• InChI: InChI=1S/C20H23ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13,18,22H,1-4H3
• InChIKey: JUAWSFKKGMCGEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 2-{4-[(4-chlorophenyl)(hydroxy)methyl]phenoxy}-2-(^2H₃)methyl(^2H₃)propanoate
• IUPAC传统名: isopropyl 2-{4-[(4-chlorophenyl)(hydroxy)methyl]phenoxy}-2-(^2H₃)methyl(^2H₃)propanoate
• 别名: 2-[4-[(4-Chlorophenyl)hydroxymethyl]phenoxy]-2-methylpropanoic Acid-d6 1-Methylethyl Ester; Dihydro Fenofibrate-d6

登记号

• CAS号: 1189501-82-3
• PubChem SID: 162261735
• PubChem CID: 46781305

理论计算性质

• Acid pKa: 13.708447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.8353
• LogD (pH = 7.4): 4.8353
• Log P: 4.8353
• 摩尔折射率: 97.653 cm^3
• 极化性: 38.569473 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D449052

A labelled metabolite of Fenirofibrate; a reduced analog of Fenirofibrate.

参考文献

• Miranda, M., et al.: Photochem. Photobiol., 59, 171 (1994)