ethyl(methyl){[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 326858
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CC)C)CC(C)C
• Canonical SMILES: CCN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C18H27N3O2S/c1-5-20(4)13-17-11-19-18(21(17)12-15(2)3)24(22,23)14-16-9-7-6-8-10-16/h6-11,15H,5,12-14H2,1-4H3
• InChIKey: UGCNTARPBGBDID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(methyl){[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: ethyl(methyl){[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl}amine
• 别名: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 17.611477
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.124736
• LogD (pH = 7.4): 2.9127083
• Log P: 2.9421818
• 摩尔折射率: 98.829 cm^3
• 极化性: 38.904293 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -1.38
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6