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

• ChemBase编号: 84230
• 分子式: C13H10Cl3N3O3
• 平均质量: 362.5958
• 单一同位素质量: 360.97877424
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)/C(=N/OC(=O)CCl)/N
• Canonical SMILES: ClCC(=O)O/N=C(/c1c(C)onc1c1c(Cl)cccc1Cl)\N
• InChI: InChI=1S/C13H10Cl3N3O3/c1-6-10(13(17)19-22-9(20)5-14)12(18-21-6)11-7(15)3-2-4-8(11)16/h2-4H,5H2,1H3,(H2,17,19)
• InChIKey: RVSHSRSBDVNYDM-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 2-chloroacetate
• IUPAC传统名: {amino[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene}amino 2-chloroacetate
• 别名: O4-(2-chloroacetyl)-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carbohydroximamide

登记号

• MDL号: MFCD00124906
• PubChem SID: 162071346
• PubChem CID: 9582341

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.376038
• LogD (pH = 7.4): 3.3760412
• Log P: 3.3760412
• 摩尔折射率: 83.9504 cm^3
• 极化性: 32.931404 Å^3
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true