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

• ChemBase编号: 354261
• 分子式: C20H31N3O2S
• 平均质量: 377.54404
• 单一同位素质量: 377.21369825
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN(CC#C)CC=C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN(CC#C)CC=C
• InChI: InChI=1S/C20H31N3O2S/c1-4-7-15-23-18(17-22(13-5-2)14-6-3)16-21-20(23)26(24,25)19-11-9-8-10-12-19/h2,6,16,19H,3-4,7-15,17H2,1H3
• InChIKey: YXNCJOSXBFFVKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(cyclohexanesulfonyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[3-butyl-2-(cyclohexanesulfonyl)imidazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[1-butyl-2-(cyclohexylsulfonyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-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): 3.768247
• LogD (pH = 7.4): 3.8501384
• Log P: 3.851289
• 摩尔折射率: 107.2713 cm^3
• 极化性: 41.97868 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: 4.57
• LOG S: -2.28
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9