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

• ChemBase编号: 758044
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CC)CC)CC(C)C
• Canonical SMILES: CCN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)CC
• InChI: InChI=1S/C19H29N3O2S/c1-5-21(6-2)14-18-12-20-19(22(18)13-16(3)4)25(23,24)15-17-10-8-7-9-11-17/h7-12,16H,5-6,13-15H2,1-4H3
• InChIKey: NRDSOUFWAQEJKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2380462
• LogD (pH = 7.4): 3.2448735
• Log P: 3.2989898
• 摩尔折射率: 103.5776 cm^3
• 极化性: 40.746304 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -1.58
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5