1-(4-{[4-(ethoxycarbonyl)phenyl]amino}-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-1$l^{5}-pyridin-1-ylium chloride

• ChemBase编号: 83932
• 分子式: C26H24ClN3O5
• 平均质量: 493.93886
• 单一同位素质量: 493.14044856
• SMILES: N1(C(=O)C(=C(C1=O)Nc1ccc(cc1)C(=O)OCC)[n+]1ccccc1)Cc1ccc(cc1)OC.[Cl-]
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC1=C([n+]2ccccc2)C(=O)N(C1=O)Cc1ccc(cc1)OC.[Cl-]
• InChI: InChI=1S/C26H23N3O5.ClH/c1-3-34-26(32)19-9-11-20(12-10-19)27-22-23(28-15-5-4-6-16-28)25(31)29(24(22)30)17-18-7-13-21(33-2)14-8-18;/h4-16H,3,17H2,1-2H3;1H
• InChIKey: FMXXFEYVBFMTEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(ethoxycarbonyl)phenyl]amino}-1-[(4-methoxyphenyl)methyl]-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-1$l^{5}-pyridin-1-ylium chloride
• IUPAC传统名: 1-(4-{[4-(ethoxycarbonyl)phenyl]amino}-1-[(4-methoxyphenyl)methyl]-2,5-dioxopyrrol-3-yl)-1$l^{5}-pyridin-1-ylium chloride
• 别名: 1-[4-[4-(ethoxycarbonyl)anilino]-1-(4-methoxybenzyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]pyridinium chloride

登记号

• MDL号: MFCD01935579
• PubChem SID: 162071048
• PubChem CID: 2781140

理论计算性质

• Acid pKa: 9.312653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.287734
• LogD (pH = 7.4): -1.2926843
• Log P: -1.2876706
• 摩尔折射率: 129.8183 cm^3
• 极化性: 48.374237 Å^3
• 极化表面积: 88.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true