({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)(methyl)(quinolin-2-ylmethyl)amine

• ChemBase编号: 569760
• 分子式: C23H23FN4O2S
• 平均质量: 438.5177232
• 单一同位素质量: 438.15257522
• SMILES: c1(n(c(cn1)CN(Cc1nc2c(cc1)cccc2)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H23FN4O2S/c1-27(15-19-12-11-17-7-4-6-10-22(17)26-19)16-20-13-25-23(31(2,29)30)28(20)14-18-8-3-5-9-21(18)24/h3-13H,14-16H2,1-2H3
• InChIKey: SWXVKXJHCMFIDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)(methyl)(quinolin-2-ylmethyl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)(methyl)(quinolin-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(2-quinolinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.308874
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2205777
• LogD (pH = 7.4): 3.2941594
• Log P: 3.295183
• 摩尔折射率: 118.6473 cm^3
• 极化性: 47.395855 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -2.72
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6