N-(2-bromoethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 78835
• 分子式: C13H11BrCl2N2O2
• 平均质量: 378.04864
• 单一同位素质量: 375.93809496
• SMILES: n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)NCCBr
• Canonical SMILES: BrCCNC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H11BrCl2N2O2/c1-7-10(13(19)17-6-5-14)12(18-20-7)11-8(15)3-2-4-9(11)16/h2-4H,5-6H2,1H3,(H,17,19)
• InChIKey: LDDFVSYSSXXNKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-bromoethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-(2-bromoethyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N4-(2-bromoethyl)-3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxamide

登记号

• MDL号: MFCD00275589
• PubChem SID: 162043598
• PubChem CID: 2774336

理论计算性质

• Acid pKa: 13.824947
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7028189
• LogD (pH = 7.4): 3.7028189
• Log P: 3.702819
• 摩尔折射率: 83.3254 cm^3
• 极化性: 32.171234 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true