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

• ChemBase编号: 96020
• 分子式: C20H15ClFN3O3
• 平均质量: 399.8028032
• 单一同位素质量: 399.07859726
• SMILES: N1(C(=O)C(=C(C1=O)Nc1cc(ccc1)F)[n+]1ccccc1)Cc1ccco1.[Cl-]
• Canonical SMILES: Fc1cccc(c1)NC1=C([n+]2ccccc2)C(=O)N(C1=O)Cc1ccco1.[Cl-]
• InChI: InChI=1S/C20H14FN3O3.ClH/c21-14-6-4-7-15(12-14)22-17-18(23-9-2-1-3-10-23)20(26)24(19(17)25)13-16-8-5-11-27-16;/h1-12H,13H2;1H
• InChIKey: QROGFLBYWKLHBU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01935567
• PubChem SID: 162082669
• PubChem CID: 2780839

理论计算性质

• Acid pKa: 9.397377
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2873878
• LogD (pH = 7.4): -2.2914655
• Log P: -2.2873356
• 摩尔折射率: 99.1885 cm^3
• 极化性: 36.156345 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true