2-cyclopentyl-1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazole

• ChemBase编号: 513958
• 分子式: C15H20N2OS
• 平均质量: 276.3971
• 单一同位素质量: 276.12963427
• SMILES: n1(c(ncc1)C1CCCC1)CC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)Cn1ccnc1C1CCCC1
• InChI: InChI=1S/C15H20N2OS/c1-18-13(14-7-4-10-19-14)11-17-9-8-16-15(17)12-5-2-3-6-12/h4,7-10,12-13H,2-3,5-6,11H2,1H3
• InChIKey: BGANPSYTUNOXSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-cyclopentyl-1-[2-methoxy-2-(thiophen-2-yl)ethyl]imidazole
• 别名: 2-cyclopentyl-1-[2-methoxy-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): 2.5655994
• LogD (pH = 7.4): 3.383281
• Log P: 3.5205963
• 摩尔折射率: 77.1676 cm^3
• 极化性: 29.923058 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: 3.18
• LOG S: -3.93
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 5