{1-[(3-methoxyphenyl)amino]-3-(4-nitrophenyl)-3-oxo-2-[4-(propan-2-yl)pyridin-1-ium-1-yl]prop-1-en-1-yl}sulfanide

• ChemBase编号: 83962
• 分子式: C24H23N3O4S
• 平均质量: 449.52212
• 单一同位素质量: 449.14092723
• SMILES: [n+]1(ccc(cc1)C(C)C)/C(=C(\Nc1cccc(c1)OC)/[S-])/C(=O)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: COc1cccc(c1)N/C(=C(/C(=O)c1ccc(cc1)[N+](=O)[O-])\[n+]1ccc(cc1)C(C)C)/[S-]
• InChI: InChI=1S/C24H23N3O4S/c1-16(2)17-11-13-26(14-12-17)22(23(28)18-7-9-20(10-8-18)27(29)30)24(32)25-19-5-4-6-21(15-19)31-3/h4-16H,1-3H3,(H-,25,28,32)
• InChIKey: DPOCRNRLLPPTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-methoxyphenyl)amino]-3-(4-nitrophenyl)-3-oxo-2-[4-(propan-2-yl)pyridin-1-ium-1-yl]prop-1-en-1-yl}sulfanide
• IUPAC传统名: [2-(4-isopropylpyridin-1-ium-1-yl)-1-[(3-methoxyphenyl)amino]-3-(4-nitrophenyl)-3-oxoprop-1-en-1-yl]sulfanide
• 别名: 2-(4-isopropylpyridinium-1-yl)-1-(3-methoxyanilino)-3-(4-nitrophenyl)-3-oxoprop-1-ene-1-thiolate

登记号

• MDL号: MFCD00180345
• PubChem SID: 162071078
• PubChem CID: 5709389

理论计算性质

• Acid pKa: 5.3174944
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.875157
• LogD (pH = 7.4): 0.13251048
• Log P: 1.231819
• 摩尔折射率: 140.9657 cm^3
• 极化性: 48.557846 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