2-{[(1-methyl-1H-imidazol-2-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethan-1-ol

• ChemBase编号: 760831
• 分子式: C15H21N3OS
• 平均质量: 291.41174
• 单一同位素质量: 291.14053331
• SMILES: c1(n(ccn1)C)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1nccn1C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C15H21N3OS/c1-17-8-7-16-15(17)12-18(9-10-19)11-13-3-5-14(20-2)6-4-13/h3-8,19H,9-12H2,1-2H3
• InChIKey: DIWKVDIMNSBCOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1-methyl-1H-imidazol-2-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethan-1-ol
• IUPAC传统名: 2-{[(1-methylimidazol-2-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amino}ethanol
• 别名: 2-{[(1-methyl-1H-imidazol-2-yl)methyl][4-(methylthio)benzyl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 15.591787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5864947
• LogD (pH = 7.4): 1.6837626
• Log P: 1.7556033
• 摩尔折射率: 85.443 cm^3
• 极化性: 32.889835 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -1.67
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7