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

• ChemBase编号: 83928
• 分子式: C25H22ClN3O4S
• 平均质量: 495.97788
• 单一同位素质量: 495.10195488
• SMILES: N1(c2cc(ccc2)SC)C(=O)C(=C(C1=O)[n+]1ccccc1)Nc1ccc(cc1)C(=O)OCC.[Cl-]
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC1=C([n+]2ccccc2)C(=O)N(C1=O)c1cccc(c1)SC.[Cl-]
• InChI: InChI=1S/C25H21N3O4S.ClH/c1-3-32-25(31)17-10-12-18(13-11-17)26-21-22(27-14-5-4-6-15-27)24(30)28(23(21)29)19-8-7-9-20(16-19)33-2;/h4-16H,3H2,1-2H3;1H
• InChIKey: OXZRLNVZIFWLBL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01935577
• PubChem SID: 162071044
• PubChem CID: 2781134

理论计算性质

• Acid pKa: 9.076453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5684063
• LogD (pH = 7.4): -0.57689434
• Log P: -0.56829685
• 摩尔折射率: 131.279 cm^3
• 极化性: 48.87708 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true