2-(4,5-dichloro-1H-imidazol-1-yl)-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}acetamide

• ChemBase编号: 82979
• 分子式: C12H13Cl2N3O2S
• 平均质量: 334.22152
• 单一同位素质量: 333.01055303
• SMILES: n1(c(c(Cl)nc1)Cl)CC(=O)NCCSCc1ccco1
• Canonical SMILES: O=C(Cn1cnc(c1Cl)Cl)NCCSCc1ccco1
• InChI: InChI=1S/C12H13Cl2N3O2S/c13-11-12(14)17(8-16-11)6-10(18)15-3-5-20-7-9-2-1-4-19-9/h1-2,4,8H,3,5-7H2,(H,15,18)
• InChIKey: VADSRJXGJACLCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}acetamide
• IUPAC传统名: 2-(4,5-dichloroimidazol-1-yl)-N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}acetamide
• 别名: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-{2-[(2-furylmethyl)thio]ethyl}acetamide

登记号

• MDL号: MFCD01570633
• PubChem SID: 162070098
• PubChem CID: 2779402

理论计算性质

• Acid pKa: 12.905938
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.432452
• LogD (pH = 7.4): 1.4338305
• Log P: 1.4338493
• 摩尔折射率: 81.7176 cm^3
• 极化性: 31.09497 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true