[2-(3-ethyl-4-methylpyridin-1-ium-1-yl)-1-[(2-methoxyphenyl)amino]-3-(4-nitrophenyl)-3-oxoprop-1-en-1-yl]sulfanide

• ChemBase编号: 83966
• 分子式: C24H23N3O4S
• 平均质量: 449.52212
• 单一同位素质量: 449.14092723
• SMILES: [n+]1(cc(c(cc1)C)CC)/C(=C(\Nc1ccccc1OC)/[S-])/C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COc1ccccc1N/C(=C(/C(=O)c1ccc(cc1)[N+](=O)[O-])\[n+]1ccc(c(c1)CC)C)/[S-]
• InChI: InChI=1S/C24H23N3O4S/c1-4-17-15-26(14-13-16(17)2)22(23(28)18-9-11-19(12-10-18)27(29)30)24(32)25-20-7-5-6-8-21(20)31-3/h5-15H,4H2,1-3H3,(H-,25,28,32)
• InChIKey: PJJPEEXBKWUDPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-ethyl-4-methylpyridin-1-ium-1-yl)-1-[(2-methoxyphenyl)amino]-3-(4-nitrophenyl)-3-oxoprop-1-en-1-yl]sulfanide
• IUPAC传统名: [2-(3-ethyl-4-methylpyridin-1-ium-1-yl)-1-[(2-methoxyphenyl)amino]-3-(4-nitrophenyl)-3-oxoprop-1-en-1-yl]sulfanide
• 别名: 2-(3-ethyl-4-methylpyridinium-1-yl)-1-(2-methoxyanilino)-3-(4-nitrophenyl)-3-oxoprop-1-ene-1-thiolate

登记号

• MDL号: MFCD00180350
• PubChem SID: 162071082
• PubChem CID: 5709397

理论计算性质

• Acid pKa: 5.319081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1023597
• LogD (pH = 7.4): 0.35905778
• Log P: 1.4582213
• 摩尔折射率: 141.4583 cm^3
• 极化性: 48.483807 Å^3
• 极化表面积: 88.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true