5-[(4-{2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl](2H4)ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione

• ChemBase编号: 173592
• 分子式: C21H22N2O5S
• 平均质量: 414.47478
• 单一同位素质量: 414.12494281
• SMILES: n1cc(ccc1CCOc1ccc(cc1)CC1C(=O)NC(=O)S1)C1(OCCO1)C
• Canonical SMILES: O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCc1ccc(cn1)C1(C)OCCO1
• InChI: InChI=1S/C21H22N2O5S/c1-21(27-10-11-28-21)15-4-5-16(22-13-15)8-9-26-17-6-2-14(3-7-17)12-18-19(24)23-20(25)29-18/h2-7,13,18H,8-12H2,1H3,(H,23,24,25)
• InChIKey: BKGURYFSOKOYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-{2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl](^2H₄)ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione
• IUPAC传统名: 5-[(4-{2-[5-(2-methyl-1,3-dioxolan-2-yl)pyridin-2-yl](^2H₄)ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione
• 别名: 5-[[4-[2-[5-(2-Methyl-1,3-dioxolan-2-yl)-2-pyridinyl]ethoxy-d4]phenyl]methyl]-2,4-thiazolidinedione; 5-[4-[2-[5-(2-Methyl-1,3-dioxolan-2-yl)-2-pyridinyl]ethoxy-d4]benzyl]-2,4-thiazolidinedione

登记号

• PubChem SID: 164229502
• PubChem CID: 46782231

理论计算性质

• Acid pKa: 6.6176434
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7662385
• LogD (pH = 7.4): 2.0226028
• Log P: 2.8461576
• 摩尔折射率: 108.1496 cm^3
• 极化性: 42.45941 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - M303672

An intermediate for the synthesis of the metabolite of Pioglitazone (P471000).

参考文献

• Tanis, S.P., et al.: J. Med. Chem., 39, 5053 (1996)