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

• ChemBase编号: 83922
• 分子式: C22H15Cl2N3O4
• 平均质量: 456.2782
• 单一同位素质量: 455.04396134
• SMILES: N1(c2cc3c(cc2)OCO3)C(=O)C(=C(C1=O)[n+]1ccccc1)Nc1ccc(cc1)Cl.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)NC1=C([n+]2ccccc2)C(=O)N(C1=O)c1ccc2c(c1)OCO2.[Cl-]
• InChI: InChI=1S/C22H14ClN3O4.ClH/c23-14-4-6-15(7-5-14)24-19-20(25-10-2-1-3-11-25)22(28)26(21(19)27)16-8-9-17-18(12-16)30-13-29-17;/h1-12H,13H2;1H
• InChIKey: JEWSJIBTMAJLOD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01935565
• PubChem SID: 162071038
• PubChem CID: 2781123

理论计算性质

• Acid pKa: 9.245375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.329595
• LogD (pH = 7.4): -1.3353684
• Log P: -1.3295207
• 摩尔折射率: 112.3179 cm^3
• 极化性: 42.08662 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true