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

• ChemBase编号: 605084
• 分子式: C21H27N3O2S2
• 平均质量: 417.58798
• 单一同位素质量: 417.15446912
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(Cc1cscc1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(Cc1cscc1)C)C
• InChI: InChI=1S/C21H27N3O2S2/c1-17(2)12-24-20(14-23(3)13-19-9-10-27-15-19)11-22-21(24)28(25,26)16-18-7-5-4-6-8-18/h4-11,15,17H,12-14,16H2,1-3H3
• InChIKey: KZVRJEHOSHMVIH-UHFFFAOYSA-N

名称和登记号

名称

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

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): 3.7501235
• LogD (pH = 7.4): 4.083836
• Log P: 4.090289
• 摩尔折射率: 115.7988 cm^3
• 极化性: 45.305458 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: 4.01
• LOG S: -2.53
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8