methyl 2-ethoxy-1-({4-[2-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate

• ChemBase编号: 866356
• 分子式: C26H22N4O5
• 平均质量: 470.47668
• 单一同位素质量: 470.15901982
• SMILES: CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(cc1)c1ccccc1c1nc(=O)o[nH]1
• Canonical SMILES: CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1[nH]oc(=O)n1)c(ccc2)C(=O)OC
• InChI: InChI=1S/C26H22N4O5/c1-3-34-25-27-21-10-6-9-20(24(31)33-2)22(21)30(25)15-16-11-13-17(14-12-16)18-7-4-5-8-19(18)23-28-26(32)35-29-23/h4-14H,3,15H2,1-2H3,(H,28,29,32)
• InChIKey: PCMXVTVLQVGYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-ethoxy-1-({4-[2-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]phenyl}methyl)-1H-1,3-benzodiazole-7-carboxylate
• IUPAC传统名: methyl 2-ethoxy-3-({4-[2-(5-oxo-2H-1,2,4-oxadiazol-3-yl)phenyl]phenyl}methyl)-1,3-benzodiazole-4-carboxylate
• 别名: 1-[(2'-[(乙氧羰基)氧基]脒基)[1,1-联苯基]-4-基)甲基]-2-乙氧基-1H-苯并咪唑-7-甲酸甲酯; Methyl 2-ethoxy-1-((2'-(5-oxo-2,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl)Methyl)-1H-benzo[d]iMidazole-7-carboxylate

登记号

• CAS号: 147403-52-9

理论计算性质

• Acid pKa: 6.665788
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.073793
• LogD (pH = 7.4): 4.458699
• Log P: 5.1000032
• 摩尔折射率: 138.5676 cm^3
• 极化性: 51.301857 Å^3
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false