[(3-fluorophenyl)methylidene]amino 2-chloropyridine-3-carboxylate

• ChemBase编号: 96381
• 分子式: C13H8ClFN2O2
• 平均质量: 278.6662232
• 单一同位素质量: 278.02583341
• SMILES: N(=C\c1cc(ccc1)F)/OC(=O)c1c(nccc1)Cl
• Canonical SMILES: Fc1cccc(c1)/C=N/OC(=O)c1cccnc1Cl
• InChI: InChI=1S/C13H8ClFN2O2/c14-12-11(5-2-6-16-12)13(18)19-17-8-9-3-1-4-10(15)7-9/h1-8H
• InChIKey: RZXPHQNFJQOEKR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00207809
• PubChem SID: 162083030
• PubChem CID: 9582329

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.641543
• LogD (pH = 7.4): 3.6415467
• Log P: 3.6415467
• 摩尔折射率: 70.2113 cm^3
• 极化性: 25.864475 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