{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(4-ethylphenyl)methyl]methylamine

• ChemBase编号: 445715
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: c1(n(c(cn1)CN(Cc1ccc(cc1)CC)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C20H31N3O2S/c1-5-8-13-23-19(14-21-20(23)26(24,25)7-3)16-22(4)15-18-11-9-17(6-2)10-12-18/h9-12,14H,5-8,13,15-16H2,1-4H3
• InChIKey: ZNHPFJMRIDMHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(4-ethylphenyl)methyl]methylamine
• IUPAC传统名: {[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[(4-ethylphenyl)methyl]methylamine
• 别名: 1-[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-(4-ethylbenzyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4105322
• LogD (pH = 7.4): 3.965192
• Log P: 3.9797676
• 摩尔折射率: 108.6006 cm^3
• 极化性: 42.51072 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: 4.49
• LOG S: -2.45
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6