{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 534792
• 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)C)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C24H31N3O2S/c1-4-30(28,29)24-25-17-23(19-26(3)18-22-14-12-20(2)13-15-22)27(24)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: UGWPRPUJXGKVTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methylphenyl)methyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)[(4-methylphenyl)methyl]amine
• 别名: 1-[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]-N-methyl-N-(4-methylbenzyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0913477
• LogD (pH = 7.4): 4.654043
• Log P: 4.669003
• 摩尔折射率: 124.0946 cm^3
• 极化性: 48.35445 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: -3.39
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9