methyl(3-methylbutyl){[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine

• ChemBase编号: 544258
• 分子式: C21H33N3O2S
• 平均质量: 391.57062
• 单一同位素质量: 391.22934831
• SMILES: c1(S(=O)(=O)C(C)C)n(c(cn1)CN(CCC(C)C)C)CCc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C)CCC(C)C
• InChI: InChI=1S/C21H33N3O2S/c1-17(2)11-13-23(5)16-20-15-22-21(27(25,26)18(3)4)24(20)14-12-19-9-7-6-8-10-19/h6-10,15,17-18H,11-14,16H2,1-5H3
• InChIKey: UVLZGUKKDQVNGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(3-methylbutyl){[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}amine
• IUPAC传统名: methyl(3-methylbutyl){[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}amine
• 别名: N-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N,3-dimethyl-1-butanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.994742
• LogD (pH = 7.4): 4.096181
• Log P: 4.166222
• 摩尔折射率: 112.5978 cm^3
• 极化性: 44.35684 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.5
• LOG S: -2.76
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8