1-(cyclopent-3-en-1-yl)-5-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 744040
• 分子式: C18H20N2O
• 平均质量: 280.3642
• 单一同位素质量: 280.15756327
• SMILES: n1(c(c(nc1)c1ccccc1)C1COCC1)C1CC=CC1
• Canonical SMILES: C1OCC(C1)c1c(ncn1C1CC=CC1)c1ccccc1
• InChI: InChI=1S/C18H20N2O/c1-2-6-14(7-3-1)17-18(15-10-11-21-12-15)20(13-19-17)16-8-4-5-9-16/h1-7,13,15-16H,8-12H2
• InChIKey: VLTAGKHUCGFMRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-3-en-1-yl)-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-(cyclopent-3-en-1-yl)-5-(oxolan-3-yl)-4-phenylimidazole
• 别名: 1-cyclopent-3-en-1-yl-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): 2.51871
• LogD (pH = 7.4): 2.9541223
• Log P: 2.965836
• 摩尔折射率: 85.1983 cm^3
• 极化性: 33.54434 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.37
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 3