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

• ChemBase编号: 816992
• 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(CC(c1ccccc1)O)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(CC(c1ccccc1)O)C
• InChI: InChI=1S/C24H31N3O3S/c1-3-31(29,30)24-25-17-22(27(24)16-10-13-20-11-6-4-7-12-20)18-26(2)19-23(28)21-14-8-5-9-15-21/h4-9,11-12,14-15,17,23,28H,3,10,13,16,18-19H2,1-2H3
• InChIKey: PQYUCGZSZYMWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)amino)-1-phenylethan-1-ol
• IUPAC传统名: 2-({[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)amino)-1-phenylethanol
• 别名: 2-[{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)amino]-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111446
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8587997
• LogD (pH = 7.4): 3.50577
• Log P: 3.5252466
• 摩尔折射率: 125.0159 cm^3
• 极化性: 49.04158 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: 3.63
• LOG S: -3.42
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 10