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

• ChemBase编号: 501876
• 分子式: C19H29N3O2S
• 平均质量: 363.51746
• 单一同位素质量: 363.19804818
• SMILES: c1(n(c(cn1)CN(Cc1ccc(cc1)C)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C19H29N3O2S/c1-5-7-12-22-18(13-20-19(22)25(23,24)6-2)15-21(4)14-17-10-8-16(3)9-11-17/h8-11,13H,5-7,12,14-15H2,1-4H3
• InChIKey: VTZLSHWZJNQPKY-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.9575315
• LogD (pH = 7.4): 3.5202386
• Log P: 3.535199
• 摩尔折射率: 103.9996 cm^3
• 极化性: 40.66932 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.96
• LOG S: -2.06
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6