N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

• ChemBase编号: 82981
• 分子式: C12H16N4O2S2
• 平均质量: 312.41104
• 单一同位素质量: 312.07146777
• SMILES: n1(c(nnc1)SCC(=O)NCCSCc1ccco1)C
• Canonical SMILES: O=C(CSc1nncn1C)NCCSCc1ccco1
• InChI: InChI=1S/C12H16N4O2S2/c1-16-9-14-15-12(16)20-8-11(17)13-4-6-19-7-10-3-2-5-18-10/h2-3,5,9H,4,6-8H2,1H3,(H,13,17)
• InChIKey: PPLONWDPTDJROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-{2-[(furan-2-ylmethyl)sulfanyl]ethyl}-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-{2-[(2-furylmethyl)thio]ethyl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

登记号

• MDL号: MFCD01570636
• PubChem SID: 162070100
• PubChem CID: 2779406

理论计算性质

• 极化性: 31.092518 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.637045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3311297
• LogD (pH = 7.4): 0.3312521
• Log P: 0.33125368
• 摩尔折射率: 83.6416 cm^3