{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine

• ChemBase编号: 831249
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(n(c(cn1)CN(CC#C)CC=C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: C=CCN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)CC#C
• InChI: InChI=1S/C20H25N3O2S/c1-4-13-22(14-5-2)17-19-16-21-20(26(3,24)25)23(19)15-9-12-18-10-7-6-8-11-18/h1,5-8,10-11,16H,2,9,12-15,17H2,3H3
• InChIKey: SESOYWAFQWPQMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(prop-2-en-1-yl)(prop-2-yn-1-yl)amine
• IUPAC传统名: {[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}(prop-2-en-1-yl)prop-2-yn-1-ylamine
• 别名: N-{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N-2-propyn-1-yl-2-propen-1-amine

理论计算性质

JChem

• Acid pKa: 19.311295
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7978523
• LogD (pH = 7.4): 2.8802853
• Log P: 2.8814442
• 摩尔折射率: 106.5181 cm^3
• 极化性: 41.17659 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: 3.43
• LOG S: -2.29
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 10