[(4-ethylphenyl)methyl]({[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 594671
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: c1(n(c(cn1)CN(Cc1ccc(cc1)CC)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)C
• InChI: InChI=1S/C24H31N3O2S/c1-4-20-12-14-22(15-13-20)18-26(2)19-23-17-25-24(30(3,28)29)27(23)16-8-11-21-9-6-5-7-10-21/h5-7,9-10,12-15,17H,4,8,11,16,18-19H2,1-3H3
• InChIKey: GKDBZFTYMYVQJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethylphenyl)methyl]({[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [(4-ethylphenyl)methyl]({[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl})methylamine
• 别名: (4-ethylbenzyl)methyl{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.034335
• LogD (pH = 7.4): 4.5899534
• Log P: 4.6045747
• 摩尔折射率: 124.03 cm^3
• 极化性: 48.353664 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: 4.85
• LOG S: -3.38
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8