N-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)-N-methyloxolan-3-amine

• ChemBase编号: 864747
• 分子式: C17H22FN3O3S
• 平均质量: 367.4382832
• 单一同位素质量: 367.1365908
• SMILES: c1(n(c(cn1)CN(C1CCOC1)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(C1COCC1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C
• InChI: InChI=1S/C17H22FN3O3S/c1-20(14-7-8-24-12-14)11-15-9-19-17(25(2,22)23)21(15)10-13-5-3-4-6-16(13)18/h3-6,9,14H,7-8,10-12H2,1-2H3
• InChIKey: QSPRCHHYHMUYTC-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.8119735
• LogD (pH = 7.4): 1.2239549
• Log P: 1.2328097
• 摩尔折射率: 94.2457 cm^3
• 极化性: 36.752415 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: 0.41
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5