N-[5-({[(4-butyl-2-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-chloroacetamide

• ChemBase编号: 84614
• 分子式: C17H21ClN4O2S2
• 平均质量: 412.95724
• 单一同位素质量: 412.07944561
• SMILES: s1c(nnc1SCC(=O)Nc1c(cc(cc1)CCCC)C)NC(=O)CCl
• Canonical SMILES: CCCCc1ccc(c(c1)C)NC(=O)CSc1nnc(s1)NC(=O)CCl
• InChI: InChI=1S/C17H21ClN4O2S2/c1-3-4-5-12-6-7-13(11(2)8-12)19-15(24)10-25-17-22-21-16(26-17)20-14(23)9-18/h6-8H,3-5,9-10H2,1-2H3,(H,19,24)(H,20,21,23)
• InChIKey: WFPKNBAHOXFVOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-({[(4-butyl-2-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-chloroacetamide
• IUPAC传统名: N-[5-({[(4-butyl-2-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-yl]-2-chloroacetamide
• 别名: N1-(5-{[2-(4-butyl-2-methylanilino)-2-oxoethyl]thio}-1,3,4-thiadiazol-2-yl)-2-chloroacetamide

登记号

• MDL号: MFCD00277942
• PubChem SID: 162071730
• PubChem CID: 2782283

理论计算性质

• Acid pKa: 10.241686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.481556
• LogD (pH = 7.4): 4.4809694
• Log P: 4.481563
• 摩尔折射率: 111.1058 cm^3
• 极化性: 40.652462 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true