{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}[(3-methoxyphenyl)methyl]methylamine

• ChemBase编号: 768710
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: c1(n(c(cn1)CN(Cc1cc(OC)ccc1)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: COc1cccc(c1)CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)C
• InChI: InChI=1S/C23H29N3O3S/c1-25(17-20-11-7-13-22(15-20)29-2)18-21-16-24-23(30(3,27)28)26(21)14-8-12-19-9-5-4-6-10-19/h4-7,9-11,13,15-16H,8,12,14,17-18H2,1-3H3
• InChIKey: DQGHJKRCCGXTJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• IUPAC传统名: {[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}[(3-methoxyphenyl)methyl]methylamine
• 别名: (3-methoxybenzyl)methyl{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.098749
• LogD (pH = 7.4): 3.481023
• Log P: 3.488913
• 摩尔折射率: 120.851 cm^3
• 极化性: 47.257816 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 3.74
• LOG S: -2.2
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8