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

• ChemBase编号: 509777
• 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(Cc1c(OC)cccc1)C)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: COc1ccccc1CN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)C
• InChI: InChI=1S/C23H29N3O3S/c1-25(17-20-13-7-8-14-22(20)29-2)18-21-16-24-23(30(3,27)28)26(21)15-9-12-19-10-5-4-6-11-19/h4-8,10-11,13-14,16H,9,12,15,17-18H2,1-3H3
• InChIKey: KQDGAINHKYNESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}[(2-methoxyphenyl)methyl]methylamine
• IUPAC传统名: {[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}[(2-methoxyphenyl)methyl]methylamine
• 别名: (2-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): 3.3121836
• LogD (pH = 7.4): 3.4861755
• Log P: 3.488913
• 摩尔折射率: 120.851 cm^3
• 极化性: 47.258026 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: -2.32
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8