5-(ethylsulfanyl)-N-[1-(1H-imidazol-2-ylmethyl)azepan-3-yl]thiophene-2-carboxamide

• ChemBase编号: 508711
• 分子式: C17H24N4OS2
• 平均质量: 364.52866
• 单一同位素质量: 364.13915341
• SMILES: c1(sc(cc1)SCC)C(=O)NC1CN(Cc2ncc[nH]2)CCCC1
• Canonical SMILES: CCSc1ccc(s1)C(=O)NC1CCCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C17H24N4OS2/c1-2-23-16-7-6-14(24-16)17(22)20-13-5-3-4-10-21(11-13)12-15-18-8-9-19-15/h6-9,13H,2-5,10-12H2,1H3,(H,18,19)(H,20,22)
• InChIKey: HYOLWCQYXMILLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(ethylsulfanyl)-N-[1-(1H-imidazol-2-ylmethyl)azepan-3-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-(ethylsulfanyl)-N-[1-(1H-imidazol-2-ylmethyl)azepan-3-yl]thiophene-2-carboxamide
• 别名: 5-(ethylthio)-N-[1-(1H-imidazol-2-ylmethyl)azepan-3-yl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.601116
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7678394
• LogD (pH = 7.4): 2.5712702
• Log P: 2.615634
• 摩尔折射率: 100.3653 cm^3
• 极化性: 38.680172 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.86
• LOG S: -4.3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6