2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase编号: 533074
• 分子式: C17H22ClN3OS
• 平均质量: 351.89408
• 单一同位素质量: 351.11721102
• SMILES: n1(c(cnc1)CNC(=O)CSCc1c(Cl)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)CSCc1ccccc1Cl)C
• InChI: InChI=1S/C17H22ClN3OS/c1-13(2)9-21-12-19-7-15(21)8-20-17(22)11-23-10-14-5-3-4-6-16(14)18/h3-7,12-13H,8-11H2,1-2H3,(H,20,22)
• InChIKey: LCQZELAXAFJJDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-{[(2-chlorophenyl)methyl]sulfanyl}-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}acetamide
• 别名: 2-[(2-chlorobenzyl)thio]-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.528824
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5504012
• LogD (pH = 7.4): 2.9931545
• Log P: 3.0256855
• 摩尔折射率: 97.3952 cm^3
• 极化性: 37.526184 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.69
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 8