{amino[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}amino ethyl oxalate

• ChemBase编号: 86453
• 分子式: C15H13Cl2N3O5
• 平均质量: 386.18682
• 单一同位素质量: 385.02322589
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C(=N/OC(=O)C(=O)OCC)/N
• Canonical SMILES: CCOC(=O)C(=O)O/N=C(/c1c(C)onc1c1c(Cl)cccc1Cl)\N
• InChI: InChI=1S/C15H13Cl2N3O5/c1-3-23-14(21)15(22)25-20-13(18)10-7(2)24-19-12(10)11-8(16)5-4-6-9(11)17/h4-6H,3H2,1-2H3,(H2,18,20)
• InChIKey: VZRQULYTVWNADS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {amino[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}amino ethyl oxalate
• IUPAC传统名: {amino[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}amino ethyl oxalate
• 别名: ethyl 2-[({amino[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]methylidene}amino)oxy]-2-oxoacetate

登记号

• MDL号: MFCD00207942
• PubChem SID: 162073569
• PubChem CID: 9583031

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.767658
• LogD (pH = 7.4): 3.7676601
• Log P: 3.7676601
• 摩尔折射率: 90.5098 cm^3
• 极化性: 35.566242 Å^3
• 极化表面积: 117.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true