[(4-fluorophenyl)methyl]({[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})methylamine

• ChemBase编号: 372090
• 分子式: C17H24FN3O3S
• 平均质量: 369.4541632
• 单一同位素质量: 369.15224086
• SMILES: c1(n(c(cn1)CN(Cc1ccc(F)cc1)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C17H24FN3O3S/c1-20(12-14-5-7-15(18)8-6-14)13-16-11-19-17(25(3,22)23)21(16)9-4-10-24-2/h5-8,11H,4,9-10,12-13H2,1-3H3
• InChIKey: ILKSOXBCAPJKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({[2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [(4-fluorophenyl)methyl]({[2-methanesulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl})methylamine
• 别名: (4-fluorobenzyl){[1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.98721176
• LogD (pH = 7.4): 1.3376386
• Log P: 1.3445675
• 摩尔折射率: 96.5445 cm^3
• 极化性: 37.464104 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 1.57
• LOG S: -0.45
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7