N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(methylsulfanyl)benzamide

• ChemBase编号: 769075
• 分子式: C14H17N3OS2
• 平均质量: 307.43428
• 单一同位素质量: 307.08130418
• SMILES: c1(n(ccn1)C)SCCNC(=O)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C14H17N3OS2/c1-17-9-7-16-14(17)20-10-8-15-13(18)11-3-5-12(19-2)6-4-11/h3-7,9H,8,10H2,1-2H3,(H,15,18)
• InChIKey: JBNDFKZVUOZRGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-4-(methylsulfanyl)benzamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-4-(methylsulfanyl)benzamide
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-4-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.874527
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4578476
• LogD (pH = 7.4): 2.6326015
• Log P: 2.635488
• 摩尔折射率: 87.1679 cm^3
• 极化性: 32.963608 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.89
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6