[(2-fluorophenyl)methylidene]amino 2-chloropyridine-4-carboxylate

• ChemBase编号: 96380
• 分子式: C13H8ClFN2O2
• 平均质量: 278.6662232
• 单一同位素质量: 278.02583341
• SMILES: N(=C\c1c(cccc1)F)/OC(=O)c1ccnc(c1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)O/N=C/c1ccccc1F
• InChI: InChI=1S/C13H8ClFN2O2/c14-12-7-9(5-6-16-12)13(18)19-17-8-10-3-1-2-4-11(10)15/h1-8H
• InChIKey: RONIYFYENCOIKK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02090154
• PubChem SID: 162083029
• PubChem CID: 9582328

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6415455
• LogD (pH = 7.4): 3.6415467
• Log P: 3.6415467
• 摩尔折射率: 70.2113 cm^3
• 极化性: 25.848837 Å^3
• 极化表面积: 51.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true