tert-butyl 2-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoate

• ChemBase编号: 178125
• 分子式: C37H38N4O2
• 平均质量: 570.72322
• 单一同位素质量: 570.29947648
• SMILES: c1cccc2c1nc(n2C)c1cc2c(c(c1)C)nc(n2Cc1ccc(cc1)c1ccccc1C(=O)OC(C)(C)C)CCC
• Canonical SMILES: CCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1C(=O)OC(C)(C)C)cc(cc2C)c1nc2c(n1C)cccc2
• InChI: InChI=1S/C37H38N4O2/c1-7-12-33-39-34-24(2)21-27(35-38-30-15-10-11-16-31(30)40(35)6)22-32(34)41(33)23-25-17-19-26(20-18-25)28-13-8-9-14-29(28)36(42)43-37(3,4)5/h8-11,13-22H,7,12,23H2,1-6H3
• InChIKey: JSCFLEBEWCTASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-(4-{[4-methyl-6-(1-methyl-1H-1,3-benzodiazol-2-yl)-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}phenyl)benzoate
• IUPAC传统名: tert-butyl 2-(4-{[4-methyl-6-(1-methyl-1,3-benzodiazol-2-yl)-2-propyl-1,3-benzodiazol-1-yl]methyl}phenyl)benzoate
• 别名: 4'-[(1,4'-Dimethyl-2'-propyl[2,6'-bi-1H-benzimidazol]-1'-yl)methyl]-[1,1'-biphenyl]-2-carboxylic Acid 1,1-Dimethylethyl Ester; Telmisartan Impurity C; Telmisartan tert-Butyl Ester

登记号

• CAS号: 144702-26-1
• PubChem SID: 164234035
• PubChem CID: 10076748

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 8.516483
• LogD (pH = 7.4): 9.20688
• Log P: 9.22861
• 摩尔折射率: 183.0635 cm^3
• 极化性: 70.66761 Å^3
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - T017030

Telmisartan tert-Butyl Ester is an impurity of Telmisartan (T017000). Telmisartan impurity C.

参考文献

• Ruth, R., et al.: J. Med. Chem., 39, 625 (1996)
• Merlos, M., et al.: J. Drugs Future, 22, 1112 (1996)
• Battershill, A., et al.: J. Drugs, 66, 51 (1996)