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

• ChemBase编号: 855099
• 分子式: C20H28FN3O3S
• 平均质量: 409.5180232
• 单一同位素质量: 409.18354099
• SMILES: c1(n(c(cn1)CN(CCC1OCCCC1)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)CCC1CCCCO1
• InChI: InChI=1S/C20H28FN3O3S/c1-23(11-10-18-8-5-6-12-27-18)15-17-13-22-20(28(2,25)26)24(17)14-16-7-3-4-9-19(16)21/h3-4,7,9,13,18H,5-6,8,10-12,14-15H2,1-2H3
• InChIKey: AFYZSSMQHRIWGG-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-(oxan-2-yl)ethyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)(methyl)[2-(oxan-2-yl)ethyl]amine
• 别名: N-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-2-yl)ethanamine

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): 1.3054461
• LogD (pH = 7.4): 2.2134402
• Log P: 2.254701
• 摩尔折射率: 108.3567 cm^3
• 极化性: 42.249817 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.83
• LOG S: -1.85
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7