[1-(dimethyl-1,3-oxazol-5-yl)ethylidene]amino 2-chloropyridine-3-carboxylate

• ChemBase编号: 85985
• 分子式: C13H12ClN3O3
• 平均质量: 293.70568
• 单一同位素质量: 293.05671894
• SMILES: n1c(oc(c1C)/C(=N/OC(=O)c1c(nccc1)Cl)/C)C
• Canonical SMILES: Cc1nc(c(o1)/C(=N/OC(=O)c1cccnc1Cl)/C)C
• InChI: InChI=1S/C13H12ClN3O3/c1-7-11(19-9(3)16-7)8(2)17-20-13(18)10-5-4-6-15-12(10)14/h4-6H,1-3H3
• InChIKey: QUUSHYUCXOAUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-oxazol-5-yl)ethylidene]amino 2-chloropyridine-3-carboxylate
• IUPAC传统名: [1-(dimethyl-1,3-oxazol-5-yl)ethylidene]amino 2-chloropyridine-3-carboxylate
• 别名: 2-chloro-3-[({[1-(2,4-dimethyl-1,3-oxazol-5-yl)ethylidene]amino}oxy)carbonyl]pyridine

登记号

• MDL号: MFCD00112808
• PubChem SID: 162073101
• PubChem CID: 5712405

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4603125
• LogD (pH = 7.4): 1.4603173
• Log P: 1.4603174
• 摩尔折射率: 73.4328 cm^3
• 极化性: 27.585302 Å^3
• 极化表面积: 77.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true