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

• ChemBase编号: 580613
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(Cc1occc1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(Cc1ccco1)C)C
• InChI: InChI=1S/C21H27N3O3S/c1-17(2)13-24-19(14-23(3)15-20-10-7-11-27-20)12-22-21(24)28(25,26)16-18-8-5-4-6-9-18/h4-12,17H,13-16H2,1-3H3
• InChIKey: ZEFIRGNIPAFFLA-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.1708875
• LogD (pH = 7.4): 3.3669226
• Log P: 3.3700936
• 摩尔折射率: 111.0839 cm^3
• 极化性: 43.521664 Å^3
• 极化表面积: 68.34 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: 6
• 质子供体: 0
• Log P: 3.54
• LOG S: -1.79
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 8