[(3-chloro-4-fluorophenyl)methylidene]amino 2-chloro-6-methoxypyridine-4-carboxylate

• ChemBase编号: 96379
• 分子式: C14H9Cl2FN2O3
• 平均质量: 343.1372632
• 单一同位素质量: 341.99742574
• SMILES: n1c(cc(cc1Cl)C(=O)O/N=C/c1ccc(c(c1)Cl)F)OC
• Canonical SMILES: COc1nc(Cl)cc(c1)C(=O)O/N=C/c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C14H9Cl2FN2O3/c1-21-13-6-9(5-12(16)19-13)14(20)22-18-7-8-2-3-11(17)10(15)4-8/h2-7H,1H3
• InChIKey: KONXPYRYPCAZAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4-fluorophenyl)methylidene]amino 2-chloro-6-methoxypyridine-4-carboxylate
• IUPAC传统名: [(3-chloro-4-fluorophenyl)methylidene]amino 2-chloro-6-methoxypyridine-4-carboxylate
• 别名: 2-chloro-4-[({[(3-chloro-4-fluorophenyl)methylene]amino}oxy)carbonyl]-6-methoxypyridine

登记号

• MDL号: MFCD02090153
• PubChem SID: 162083028
• PubChem CID: 9582327

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.6823754
• LogD (pH = 7.4): 4.682378
• Log P: 4.682378
• 摩尔折射率: 81.7928 cm^3
• 极化性: 30.387203 Å^3
• 极化表面积: 60.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true