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

• ChemBase编号: 447507
• 分子式: C21H24FN3O2S
• 平均质量: 401.4975632
• 单一同位素质量: 401.15732624
• SMILES: c1(n(c(cn1)CN(CCc1ccccc1)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)CCc1ccccc1
• InChI: InChI=1S/C21H24FN3O2S/c1-24(13-12-17-8-4-3-5-9-17)16-19-14-23-21(28(2,26)27)25(19)15-18-10-6-7-11-20(18)22/h3-11,14H,12-13,15-16H2,1-2H3
• InChIKey: SAGQTEWGJABDOG-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)(2-phenylethyl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)(methyl)(2-phenylethyl)amine
• 别名: N-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-phenylethanamine

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.215628
• LogD (pH = 7.4): 3.2812002
• Log P: 3.3447177
• 摩尔折射率: 110.0032 cm^3
• 极化性: 42.559948 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 19.308874
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 3.58
• LOG S: -2.18
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5