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

• ChemBase编号: 744059
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: n1c(c[nH]c1CCCC)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1c[nH]c(n1)CCCC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H27N3OS/c1-3-4-5-18-19-12-16(20-18)14-21(10-11-22)13-15-6-8-17(23-2)9-7-15/h6-9,12,22H,3-5,10-11,13-14H2,1-2H3,(H,19,20)
• InChIKey: RZFOGWHWKXBSEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.284327
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3763323
• LogD (pH = 7.4): 3.0439718
• Log P: 3.2529707
• 摩尔折射率: 98.9667 cm^3
• 极化性: 38.423706 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.42
• LOG S: -3.54
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 10