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

• ChemBase编号: 597540
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(Cc1cc(OC)ccc1)C)CC(C)C
• Canonical SMILES: COc1cccc(c1)CN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)C
• InChI: InChI=1S/C24H31N3O3S/c1-19(2)15-27-22(17-26(3)16-21-11-8-12-23(13-21)30-4)14-25-24(27)31(28,29)18-20-9-6-5-7-10-20/h5-14,19H,15-18H2,1-4H3
• InChIKey: DAPUQQJAYMSSNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7643461
• LogD (pH = 7.4): 4.1443563
• Log P: 4.1521754
• 摩尔折射率: 125.1562 cm^3
• 极化性: 49.173122 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 4.29
• LOG S: -2.33
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8