1-(furan-2-ylmethyl)-5-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 743159
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)Cc1occc1
• Canonical SMILES: C1OCC(C1)c1n(cnc1c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C18H18N2O2/c1-2-5-14(6-3-1)17-18(15-8-10-21-12-15)20(13-19-17)11-16-7-4-9-22-16/h1-7,9,13,15H,8,10-12H2
• InChIKey: IJSNUVJASSKTMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(furan-2-ylmethyl)-5-(oxolan-3-yl)-4-phenylimidazole
• 别名: 1-(2-furylmethyl)-4-phenyl-5-(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): 2.321249
• LogD (pH = 7.4): 2.746581
• Log P: 2.7577755
• 摩尔折射率: 84.672 cm^3
• 极化性: 33.571014 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: 2.44
• LOG S: -3.43
• 极化表面积: 40.19 Å^2
• 可自由旋转的化学键: 4