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

• ChemBase编号: 778479
• 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)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CC(=C)CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)C
• InChI: InChI=1S/C19H27N3O2S/c1-16(2)14-21(3)15-18-13-20-19(25(4,23)24)22(18)12-8-11-17-9-6-5-7-10-17/h5-7,9-10,13H,1,8,11-12,14-15H2,2-4H3
• InChIKey: YCCBUXUJXQUOTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3292544
• LogD (pH = 7.4): 2.8822267
• Log P: 2.8967223
• 摩尔折射率: 103.2199 cm^3
• 极化性: 40.432457 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: 3.23
• LOG S: -2.59
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8