[(5-fluoro-1H-indol-2-yl)methyl]({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)methylamine

• ChemBase编号: 385542
• 分子式: C22H22F2N4O2S
• 平均质量: 444.4974864
• 单一同位素质量: 444.1431534
• SMILES: c1(n(c(cn1)CN(Cc1[nH]c2c(c1)cc(cc2)F)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)Cc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C22H22F2N4O2S/c1-27(13-18-10-16-9-17(23)7-8-21(16)26-18)14-19-11-25-22(31(2,29)30)28(19)12-15-5-3-4-6-20(15)24/h3-11,26H,12-14H2,1-2H3
• InChIKey: VAVOFEXDRYQVAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.733305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8738163
• LogD (pH = 7.4): 3.210972
• Log P: 3.2175214
• 摩尔折射率: 116.4286 cm^3
• 极化性: 45.66213 Å^3
• 极化表面积: 70.99 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -3.89
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 6