4-({2-butyl-5-[(1E)-2-carboxyeth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid

• ChemBase编号: 166683
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1c(ccc(c1)Cn1c(cnc1CCCC)/C=C/C(=O)O)C(=O)O
• Canonical SMILES: CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O)/C=C/C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-2-3-4-16-19-11-15(9-10-17(21)22)20(16)12-13-5-7-14(8-6-13)18(23)24/h5-11H,2-4,12H2,1H3,(H,21,22)(H,23,24)/b10-9+
• InChIKey: YOKNWHLCGXMWJI-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-butyl-5-[(1E)-2-carboxyeth-1-en-1-yl]-1H-imidazol-1-yl}methyl)benzoic acid
• IUPAC传统名: 4-({2-butyl-5-[(1E)-2-carboxyeth-1-en-1-yl]imidazol-1-yl}methyl)benzoic acid
• 别名: (E)-4-[[2-Butyl-5-(2-carboxyethenyl)-1H-imidazol-1-yl]methyl]benzoic Acid; SB 201972; Des[2-(2-thienylmethyl)] Eprosartan

登记号

• CAS号: 148674-34-4
• PubChem SID: 162260816
• PubChem CID: 14952956

理论计算性质

• Acid pKa: 3.6863923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.979429
• LogD (pH = 7.4): -1.3552902
• Log P: 1.972499
• 摩尔折射率: 90.9273 cm^3
• 极化性: 33.999687 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D297465

Des[2-(2-thienylmethyl)] Eprosartan is an impurity of Eprosartan (E590100), as an angiotensin II receptor antagonist.

参考文献

• Keenan, R.M., et al.: J. Med. Chem., 36, 1880 (1993)
• Schambye, H.T., et al.: Molec. Pharmacol., 47, 425 (1993)