[(2,6-difluorophenyl)methylidene]amino 2-chloropyridine-3-carboxylate

• ChemBase编号: 96375
• 分子式: C13H7ClF2N2O2
• 平均质量: 296.6566864
• 单一同位素质量: 296.01641159
• SMILES: N(=C\c1c(cccc1F)F)/OC(=O)c1cccnc1Cl
• Canonical SMILES: O=C(c1cccnc1Cl)O/N=C/c1c(F)cccc1F
• InChI: InChI=1S/C13H7ClF2N2O2/c14-12-8(3-2-6-17-12)13(19)20-18-7-9-10(15)4-1-5-11(9)16/h1-7H
• InChIKey: JNWLOUJCADJTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,6-difluorophenyl)methylidene]amino 2-chloropyridine-3-carboxylate
• IUPAC传统名: [(2,6-difluorophenyl)methylidene]amino 2-chloropyridine-3-carboxylate
• 别名: 2-chloro-3-[({[(2,6-difluorophenyl)methylene]amino}oxy)carbonyl]pyridine

登记号

• MDL号: MFCD02090151
• PubChem SID: 162083024
• PubChem CID: 9582323

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.784248
• LogD (pH = 7.4): 3.7842486
• Log P: 3.7842486
• 摩尔折射率: 70.4277 cm^3
• 极化性: 25.659279 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