5-acetyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 824599
• 分子式: C13H15N3O2S2
• 平均质量: 309.4071
• 单一同位素质量: 309.06056874
• SMILES: s1c(C(=O)NCCSc2n(ccn2)C)ccc1C(=O)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)NCCSc1nccn1C
• InChI: InChI=1S/C13H15N3O2S2/c1-9(17)10-3-4-11(20-10)12(18)14-6-8-19-13-15-5-7-16(13)2/h3-5,7H,6,8H2,1-2H3,(H,14,18)
• InChIKey: WGUOYDDZCFWOSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}thiophene-2-carboxamide
• 别名: 5-acetyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.276215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.432599
• LogD (pH = 7.4): 1.6073521
• Log P: 1.6102391
• 摩尔折射率: 81.4858 cm^3
• 极化性: 30.563496 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.74
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 6