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

• ChemBase编号: 531980
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(n(c(cn1)CN(CC(=C)C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(CC(=C)C)C
• InChI: InChI=1S/C19H27N3O2S/c1-5-25(23,24)19-20-13-18(15-21(4)14-16(2)3)22(19)12-11-17-9-7-6-8-10-17/h6-10,13H,2,5,11-12,14-15H2,1,3-4H3
• InChIKey: OXBBJQNVGCNLDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.395089
• LogD (pH = 7.4): 2.9467185
• Log P: 2.961151
• 摩尔折射率: 103.2845 cm^3
• 极化性: 40.431286 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.38
• LOG S: -1.76
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8