N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 82980
• 分子式: C13H17N3O2S2
• 平均质量: 311.42298
• 单一同位素质量: 311.0762188
• SMILES: n1(c(ncc1)SCC(=O)NCCSCc1ccco1)C
• Canonical SMILES: O=C(CSc1nccn1C)NCCSCc1ccco1
• InChI: InChI=1S/C13H17N3O2S2/c1-16-6-4-15-13(16)20-10-12(17)14-5-8-19-9-11-3-2-7-18-11/h2-4,6-7H,5,8-10H2,1H3,(H,14,17)
• InChIKey: YERWACLSIZIDKW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01570635
• PubChem SID: 162070099
• PubChem CID: 2779404

理论计算性质

• Acid pKa: 14.80914
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1325508
• LogD (pH = 7.4): 1.2891911
• Log P: 1.2917054
• 摩尔折射率: 83.4254 cm^3
• 极化性: 31.934603 Å^3
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true