[(4-fluorophenyl)methyl](1H-imidazol-2-ylmethyl)(oxolan-2-ylmethyl)amine

• ChemBase编号: 717727
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: n1c([nH]cc1)CN(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1ncc[nH]1)CC1CCCO1
• InChI: InChI=1S/C16H20FN3O/c17-14-5-3-13(4-6-14)10-20(11-15-2-1-9-21-15)12-16-18-7-8-19-16/h3-8,15H,1-2,9-12H2,(H,18,19)
• InChIKey: ZTJWDUAEERXCDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl](1H-imidazol-2-ylmethyl)(oxolan-2-ylmethyl)amine
• IUPAC传统名: [(4-fluorophenyl)methyl](1H-imidazol-2-ylmethyl)(oxolan-2-ylmethyl)amine
• 别名: (4-fluorobenzyl)(1H-imidazol-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amine

理论计算性质

JChem

• Acid pKa: 12.618159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0776111
• LogD (pH = 7.4): 2.0933042
• Log P: 2.1551032
• 摩尔折射率: 79.9662 cm^3
• 极化性: 30.769735 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.31
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6