ethyl 3-cyano-2-{[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]oxy}-6-methylpyridine-4-carboxylate

• ChemBase编号: 84281
• 分子式: C14H19N2O5PS
• 平均质量: 358.349821
• 单一同位素质量: 358.07522935
• SMILES: P(=S)(Oc1nc(cc(c1C#N)C(=O)OCC)C)(OCC)OCC
• Canonical SMILES: CCOC(=O)c1cc(C)nc(c1C#N)OP(=S)(OCC)OCC
• InChI: InChI=1S/C14H19N2O5PS/c1-5-18-14(17)11-8-10(4)16-13(12(11)9-15)21-22(23,19-6-2)20-7-3/h8H,5-7H2,1-4H3
• InChIKey: QREQPDSQERABEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-cyano-2-{[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]oxy}-6-methylpyridine-4-carboxylate
• IUPAC传统名: ethyl 3-cyano-2-{[diethoxy(sulfanylidene)-$l^{5}-phosphanyl]oxy}-6-methylpyridine-4-carboxylate
• 别名: ethyl 3-cyano-2-[(diethoxyphosphorothioyl)oxy]-6-methylisonicotinate

登记号

• MDL号: MFCD00125007
• PubChem SID: 162071397
• PubChem CID: 609728

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0997586
• LogD (pH = 7.4): 3.0997586
• Log P: 3.0997586
• 摩尔折射率: 90.6081 cm^3
• 极化性: 35.48437 Å^3
• 极化表面积: 90.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true