{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(2-methylprop-2-en-1-yl)amine

• ChemBase编号: 342383
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: c1(n(c(cn1)CN(CC(=C)C)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(CC(=C)C)C
• InChI: InChI=1S/C20H29N3O2S/c1-5-26(24,25)20-21-14-19(16-22(4)15-17(2)3)23(20)13-9-12-18-10-7-6-8-11-18/h6-8,10-11,14H,2,5,9,12-13,15-16H2,1,3-4H3
• InChIKey: CTPHNDPQODAKGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)(2-methylprop-2-en-1-yl)amine
• 别名: N-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-N,2-dimethyl-2-propen-1-amine

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8393009
• LogD (pH = 7.4): 3.391271
• Log P: 3.4057195
• 摩尔折射率: 107.8855 cm^3
• 极化性: 42.275013 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: 3.75
• LOG S: -2.57
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9