5-(oxolan-3-yl)-4-phenyl-1-[2-(thiophen-2-yl)ethyl]-1H-imidazole

• ChemBase编号: 396927
• 分子式: C19H20N2OS
• 平均质量: 324.4399
• 单一同位素质量: 324.12963427
• SMILES: n1c(c(n(c1)CCc1sccc1)C1COCC1)c1ccccc1
• Canonical SMILES: C1OCC(C1)c1n(cnc1c1ccccc1)CCc1cccs1
• InChI: InChI=1S/C19H20N2OS/c1-2-5-15(6-3-1)18-19(16-9-11-22-13-16)21(14-20-18)10-8-17-7-4-12-23-17/h1-7,12,14,16H,8-11,13H2
• InChIKey: RIJZGVSFNQKCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-3-yl)-4-phenyl-1-[2-(thiophen-2-yl)ethyl]-1H-imidazole
• IUPAC传统名: 5-(oxolan-3-yl)-4-phenyl-1-[2-(thiophen-2-yl)ethyl]imidazole
• 别名: 4-phenyl-5-(tetrahydrofuran-3-yl)-1-[2-(2-thienyl)ethyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4369078
• LogD (pH = 7.4): 3.8865855
• Log P: 3.8990715
• 摩尔折射率: 94.0364 cm^3
• 极化性: 37.120365 Å^3
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.53
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 5