2-chloro-N-[5-({[(2,3,4-trifluorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase编号: 95404
• 分子式: C12H8ClF3N4O2S2
• 平均质量: 396.7957296
• 单一同位素质量: 395.97292986
• SMILES: s1c(nnc1SCC(=O)Nc1c(c(c(cc1)F)F)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nnc(s1)SCC(=O)Nc1ccc(c(c1F)F)F
• InChI: InChI=1S/C12H8ClF3N4O2S2/c13-3-7(21)18-11-19-20-12(24-11)23-4-8(22)17-6-2-1-5(14)9(15)10(6)16/h1-2H,3-4H2,(H,17,22)(H,18,19,21)
• InChIKey: IJHGNILHFBPYEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[5-({[(2,3,4-trifluorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC传统名: 2-chloro-N-[5-({[(2,3,4-trifluorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
• 别名: N1-(5-{[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]thio}-1,3,4-thiadiazol-2-yl)-2-chloroacetamide

登记号

• MDL号: MFCD00828919
• PubChem SID: 162082053
• PubChem CID: 2779709

理论计算性质

• Acid pKa: 10.220905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5491126
• LogD (pH = 7.4): 2.5484974
• Log P: 2.5491204
• 摩尔折射率: 87.8696 cm^3
• 极化性: 31.165493 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true