{[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine

• ChemBase编号: 511545
• 分子式: C20H35N3O2S
• 平均质量: 381.5758
• 单一同位素质量: 381.24499838
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN(CC(=C)C)CC)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(CC(=C)C)CC
• InChI: InChI=1S/C20H35N3O2S/c1-5-7-13-23-18(16-22(6-2)15-17(3)4)14-21-20(23)26(24,25)19-11-9-8-10-12-19/h14,19H,3,5-13,15-16H2,1-2,4H3
• InChIKey: RVUQSMMLQYWVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: {[3-butyl-2-(cyclohexanesulfonyl)imidazol-4-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• 别名: N-{[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]methyl}-N-ethyl-2-methyl-2-propen-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4435039
• LogD (pH = 7.4): 4.196701
• Log P: 4.2233753
• 摩尔折射率: 108.7217 cm^3
• 极化性: 43.07576 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: 4.9
• LOG S: -1.81
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7