{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[(3,4-dimethoxyphenyl)methyl]methylamine

• ChemBase编号: 480644
• 分子式: C20H31N3O4S
• 平均质量: 409.54284
• 单一同位素质量: 409.20352749
• SMILES: c1(n(c(cn1)CN(Cc1cc(c(cc1)OC)OC)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H31N3O4S/c1-6-8-11-23-17(13-21-20(23)28(24,25)7-2)15-22(3)14-16-9-10-18(26-4)19(12-16)27-5/h9-10,12-13H,6-8,11,14-15H2,1-5H3
• InChIKey: GTEPIZWQOONSOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3777256
• LogD (pH = 7.4): 2.7002895
• Log P: 2.706435
• 摩尔折射率: 111.8848 cm^3
• 极化性: 43.953827 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.12
• LOG S: -0.86
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6