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

• ChemBase编号: 523928
• 分子式: C19H26FN3O3S
• 平均质量: 395.4914432
• 单一同位素质量: 395.16789093
• SMILES: c1(n(c(cn1)CN(CC1OCCCC1)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)CC1CCCCO1
• InChI: InChI=1S/C19H26FN3O3S/c1-22(14-17-8-5-6-10-26-17)13-16-11-21-19(27(2,24)25)23(16)12-15-7-3-4-9-18(15)20/h3-4,7,9,11,17H,5-6,8,10,12-14H2,1-2H3
• InChIKey: QXSZSUNHMLHMPP-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)(oxan-2-ylmethyl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)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): 1.715574
• LogD (pH = 7.4): 2.1838593
• Log P: 2.194741
• 摩尔折射率: 103.4913 cm^3
• 极化性: 40.41624 Å^3
• 极化表面积: 64.43 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: 2.6
• LOG S: -1.0
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6