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

• ChemBase编号: 394376
• 分子式: C11H19N3O2S2
• 平均质量: 289.41746
• 单一同位素质量: 289.09186886
• SMILES: c1(n(ccn1)C)SCCNC(=O)C(CCSC)O
• Canonical SMILES: CSCCC(C(=O)NCCSc1nccn1C)O
• InChI: InChI=1S/C11H19N3O2S2/c1-14-6-4-13-11(14)18-8-5-12-10(16)9(15)3-7-17-2/h4,6,9,15H,3,5,7-8H2,1-2H3,(H,12,16)
• InChIKey: DRVQVOQOLMGMKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.147863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.37840033
• LogD (pH = 7.4): 0.5531537
• Log P: 0.55604094
• 摩尔折射率: 77.0233 cm^3
• 极化性: 29.780802 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.11
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8