1-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-(oxolan-3-yl)-1H-imidazole

• ChemBase编号: 334717
• 分子式: C18H17FN2O2
• 平均质量: 312.3381832
• 单一同位素质量: 312.12740601
• SMILES: n1(c(ncc1)C1COCC1)Cc1oc(cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccc(o1)Cn1ccnc1C1COCC1
• InChI: InChI=1S/C18H17FN2O2/c19-15-3-1-13(2-4-15)17-6-5-16(23-17)11-21-9-8-20-18(21)14-7-10-22-12-14/h1-6,8-9,14H,7,10-12H2
• InChIKey: ZFWLERFQIKLKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-(oxolan-3-yl)-1H-imidazole
• IUPAC传统名: 1-{[5-(4-fluorophenyl)furan-2-yl]methyl}-2-(oxolan-3-yl)imidazole
• 别名: 1-{[5-(4-fluorophenyl)-2-furyl]methyl}-2-(tetrahydrofuran-3-yl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9522507
• LogD (pH = 7.4): 2.748759
• Log P: 2.8285093
• 摩尔折射率: 84.5795 cm^3
• 极化性: 33.211296 Å^3
• 极化表面积: 40.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.54
• 极化表面积: 40.19 Å^2
• 可自由旋转的化学键: 4