[(3-chloro-4-fluorophenyl)methylidene]amino 2,5-dichloropyridine-3-carboxylate

• ChemBase编号: 96369
• 分子式: C13H6Cl3FN2O2
• 平均质量: 347.5563432
• 单一同位素质量: 345.9478887
• SMILES: n1c(c(cc(c1)Cl)C(=O)O/N=C/c1cc(c(cc1)F)Cl)Cl
• Canonical SMILES: Clc1cnc(c(c1)C(=O)O/N=C/c1ccc(c(c1)Cl)F)Cl
• InChI: InChI=1S/C13H6Cl3FN2O2/c14-8-4-9(12(16)18-6-8)13(20)21-19-5-7-1-2-11(17)10(15)3-7/h1-6H
• InChIKey: VCLJYMBELJFQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-4-fluorophenyl)methylidene]amino 2,5-dichloropyridine-3-carboxylate
• IUPAC传统名: [(3-chloro-4-fluorophenyl)methylidene]amino 2,5-dichloropyridine-3-carboxylate
• 别名: 2,5-dichloro-3-[({[(3-chloro-4-fluorophenyl)methylene]amino}oxy)carbonyl]pyridine

登记号

• MDL号: MFCD01934450
• PubChem SID: 162083018
• PubChem CID: 9582322

理论计算性质

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.849635
• LogD (pH = 7.4): 4.849636
• Log P: 4.849636
• 摩尔折射率: 79.8209 cm^3
• 极化性: 29.814028 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4