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

• ChemBase编号: 96365
• 分子式: C13H7Cl2FN2O2
• 平均质量: 313.1112832
• 单一同位素质量: 311.98686105
• SMILES: N(=C\c1cc(c(cc1)F)Cl)/OC(=O)c1c(nccc1)Cl
• Canonical SMILES: Clc1cc(/C=N/OC(=O)c2cccnc2Cl)ccc1F
• InChI: InChI=1S/C13H7Cl2FN2O2/c14-10-6-8(3-4-11(10)16)7-18-20-13(19)9-2-1-5-17-12(9)15/h1-7H
• InChIKey: BAIDLNZVFHWTNN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00832724
• PubChem SID: 162083014
• PubChem CID: 9582320

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2455893
• LogD (pH = 7.4): 4.245591
• Log P: 4.245591
• 摩尔折射率: 75.0161 cm^3
• 极化性: 27.837275 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