methyl 2-ethoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}(2H4)phenyl)methyl]-1H-1,3-benzodiazole-4-carboxylate

• ChemBase编号: 168376
• 分子式: C44H36N6O3
• 平均质量: 696.79504
• 单一同位素质量: 696.28488904
• SMILES: c1(cccc2c1nc(n2Cc1ccc(cc1)c1ccccc1c1n(nnn1)C(c1ccccc1)(c1ccccc1)c1ccccc1)OCC)C(=O)OC
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)cccc2C(=O)OC
• InChI: InChI=1S/C44H36N6O3/c1-3-53-43-45-40-38(42(51)52-2)24-15-25-39(40)49(43)30-31-26-28-32(29-27-31)36-22-13-14-23-37(36)41-46-47-48-50(41)44(33-16-7-4-8-17-33,34-18-9-5-10-19-34)35-20-11-6-12-21-35/h4-29H,3,30H2,1-2H3
• InChIKey: SXMRVYRVVJUQQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-ethoxy-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}(^2H₄)phenyl)methyl]-1H-1,3-benzodiazole-4-carboxylate
• IUPAC传统名: methyl 2-ethoxy-1-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}(^2H₄)phenyl)methyl]-1,3-benzodiazole-4-carboxylate
• 别名: 2-Ethoxy-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-4-carboxylic Acid Methyl Ester-d4; 2-Ethoxy-1-[[2'-[1-(trityl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-benzimidazole-4-carboxylic Acid Methyl Ester-d4 (Candesartan Impurity)

登记号

• PubChem SID: 162262508
• PubChem CID: 71316534

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 10.302881
• LogD (pH = 7.4): 10.302933
• Log P: 10.302934
• 摩尔折射率: 229.9528 cm^3
• 极化性: 81.733345 Å^3
• 极化表面积: 96.95 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: Dimethyl Formamide; Dimethyl Sulfoxide
• 外观: White Solid

详细说明

Toronto Research Chemicals - E892996

A byproduct formed during the synthesis of labelled Candesartan.

参考文献

• Kubo, K., et al.: J. Med. Chem., 36, 2182 (1993)