2-{[5-cyano-3-(ethoxycarbonyl)-6-methylpyridin-2-yl]sulfanyl}pyridin-1-ium-1-olate

• ChemBase编号: 78626
• 分子式: C15H13N3O3S
• 平均质量: 315.34702
• 单一同位素质量: 315.06776229
• SMILES: [n+]1(c(cccc1)Sc1nc(c(cc1C(=O)OCC)C#N)C)[O-]
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(nc1Sc1cccc[n+]1[O-])C
• InChI: InChI=1S/C15H13N3O3S/c1-3-21-15(19)12-8-11(9-16)10(2)17-14(12)22-13-6-4-5-7-18(13)20/h4-8H,3H2,1-2H3
• InChIKey: ZLJYKZFFYWACAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-cyano-3-(ethoxycarbonyl)-6-methylpyridin-2-yl]sulfanyl}pyridin-1-ium-1-olate
• IUPAC传统名: 2-{[5-cyano-3-(ethoxycarbonyl)-6-methylpyridin-2-yl]sulfanyl}pyridin-1-ium-1-olate
• 别名: 2-{[5-cyano-3-(ethoxycarbonyl)-6-methylpyridin-2-yl]thio}pyridinium-1-olate

登记号

• MDL号: MFCD01312023
• PubChem SID: 162043389
• PubChem CID: 2774063

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.01558
• LogD (pH = 7.4): 2.0155802
• Log P: 2.0155802
• 摩尔折射率: 84.7401 cm^3
• 极化性: 31.557486 Å^3
• 极化表面积: 88.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true