{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(furan-2-ylmethyl)methylamine

• ChemBase编号: 549455
• 分子式: C20H33N3O3S
• 平均质量: 395.55932
• 单一同位素质量: 395.22426293
• SMILES: c1(n(c(cn1)CN(Cc1occc1)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(Cc1ccco1)C
• InChI: InChI=1S/C20H33N3O3S/c1-5-6-11-23-18(15-22(4)16-19-10-7-12-26-19)14-21-20(23)27(24,25)13-8-9-17(2)3/h7,10,12,14,17H,5-6,8-9,11,13,15-16H2,1-4H3
• InChIKey: IZDUSCJSIUOJGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(furan-2-ylmethyl)methylamine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(furan-2-ylmethyl)methylamine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)(2-furylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5806515
• LogD (pH = 7.4): 3.7775154
• Log P: 3.780703
• 摩尔折射率: 109.6239 cm^3
• 极化性: 43.141983 Å^3
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.62
• LOG S: -2.55
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 9