({5-[2-(methoxycarbonyl)thiophen-3-yl]furan-2-yl}methylidene)amino 2-chloropyridine-3-carboxylate

• ChemBase编号: 86004
• 分子式: C17H11ClN2O5S
• 平均质量: 390.79764
• 单一同位素质量: 390.00772014
• SMILES: o1c(ccc1/C=N/OC(=O)c1c(nccc1)Cl)c1c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1c1ccc(o1)/C=N/OC(=O)c1cccnc1Cl
• InChI: InChI=1S/C17H11ClN2O5S/c1-23-17(22)14-11(6-8-26-14)13-5-4-10(24-13)9-20-25-16(21)12-3-2-7-19-15(12)18/h2-9H,1H3
• InChIKey: IZYLMKCAOFDXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[2-(methoxycarbonyl)thiophen-3-yl]furan-2-yl}methylidene)amino 2-chloropyridine-3-carboxylate
• IUPAC传统名: ({5-[2-(methoxycarbonyl)thiophen-3-yl]furan-2-yl}methylidene)amino 2-chloropyridine-3-carboxylate
• 别名: methyl 3-{5-[({[(2-chloropyridin-3-yl)carbonyl]oxy}imino)methyl]-2-furyl}thiophene-2-carboxylate

登记号

• MDL号: MFCD00177124
• PubChem SID: 162073120
• PubChem CID: 9582896

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0426755
• LogD (pH = 7.4): 4.0426764
• Log P: 4.0426764
• 摩尔折射率: 96.3147 cm^3
• 极化性: 37.147285 Å^3
• 极化表面积: 90.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true