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

• ChemBase编号: 687657
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: n1c(c[nH]c1)CN(Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN(Cc1c[nH]cn1)CC1CCCO1
• InChI: InChI=1S/C16H20FN3O/c17-14-5-3-13(4-6-14)9-20(10-15-8-18-12-19-15)11-16-2-1-7-21-16/h3-6,8,12,16H,1-2,7,9-11H2,(H,18,19)
• InChIKey: JHAGRFMYBWTSIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8563583
• LogD (pH = 7.4): 2.0314133
• Log P: 2.1634085
• 摩尔折射率: 80.117 cm^3
• 极化性: 30.768955 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