3-({[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)amino)-1-phenylpropan-1-ol

• ChemBase编号: 413150
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: c1(n(c(cn1)CN(CCC(c1ccccc1)O)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)CCC(c1ccccc1)O
• InChI: InChI=1S/C24H31N3O3S/c1-26(17-15-23(28)21-13-7-4-8-14-21)19-22-18-25-24(31(2,29)30)27(22)16-9-12-20-10-5-3-6-11-20/h3-8,10-11,13-14,18,23,28H,9,12,15-17,19H2,1-2H3
• InChIKey: RPJDYWZPNDNRMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)amino)-1-phenylpropan-1-ol
• IUPAC传统名: 3-({[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)amino)-1-phenylpropan-1-ol
• 别名: 3-(methyl{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}amino)-1-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.443488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.368167
• LogD (pH = 7.4): 3.0542958
• Log P: 3.0762093
• 摩尔折射率: 125.2157 cm^3
• 极化性: 49.04182 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.64
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 10