2-chloro-N-{5-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3,4-thiadiazol-2-yl}acetamide

• ChemBase编号: 81027
• 分子式: C14H9Cl3N4O2S
• 平均质量: 403.67086
• 单一同位素质量: 401.95117959
• SMILES: s1c(nnc1NC(=O)CCl)c1c(onc1c1c(cccc1Cl)Cl)C
• Canonical SMILES: ClCC(=O)Nc1nnc(s1)c1c(C)onc1c1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H9Cl3N4O2S/c1-6-10(13-19-20-14(24-13)18-9(22)5-15)12(21-23-6)11-7(16)3-2-4-8(11)17/h2-4H,5H2,1H3,(H,18,20,22)
• InChIKey: PRWQWHDCYNGDLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{5-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3,4-thiadiazol-2-yl}acetamide
• IUPAC传统名: 2-chloro-N-{5-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,3,4-thiadiazol-2-yl}acetamide
• 别名: 2-chloro-N-{5-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]-1,3,4-thiadiazol-2-yl}acetamide

登记号

• MDL号: MFCD02089562
• PubChem SID: 162068146
• PubChem CID: 2776866

理论计算性质

• Acid pKa: 10.230031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.03763
• LogD (pH = 7.4): 4.0370283
• Log P: 4.037638
• 摩尔折射率: 106.5458 cm^3
• 极化性: 36.88844 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true