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

• ChemBase编号: 85973
• 分子式: C14H11ClN2O2
• 平均质量: 274.70234
• 单一同位素质量: 274.05090528
• SMILES: N(=C\c1ccc(cc1)C)/OC(=O)c1cccnc1Cl
• Canonical SMILES: Cc1ccc(cc1)/C=N/OC(=O)c1cccnc1Cl
• InChI: InChI=1S/C14H11ClN2O2/c1-10-4-6-11(7-5-10)9-17-19-14(18)12-3-2-8-16-13(12)15/h2-9H,1H3
• InChIKey: UZSZYAJBFAQCCN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01934449
• PubChem SID: 162073089
• PubChem CID: 9582893

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0122466
• LogD (pH = 7.4): 4.0122657
• Log P: 4.012266
• 摩尔折射率: 75.0361 cm^3
• 极化性: 27.887922 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