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

• ChemBase编号: 515069
• 分子式: C17H18N2OS
• 平均质量: 298.40262
• 单一同位素质量: 298.11398421
• SMILES: c1(n(CC(c2sccc2)OC)ccn1)c1c(C)cccc1
• Canonical SMILES: COC(c1cccs1)Cn1ccnc1c1ccccc1C
• InChI: InChI=1S/C17H18N2OS/c1-13-6-3-4-7-14(13)17-18-9-10-19(17)12-15(20-2)16-8-5-11-21-16/h3-11,15H,12H2,1-2H3
• InChIKey: CPYPRXRJBJKITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(2-methylphenyl)-1H-imidazole
• IUPAC传统名: 1-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(2-methylphenyl)imidazole
• 别名: 1-[2-methoxy-2-(2-thienyl)ethyl]-2-(2-methylphenyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6758192
• LogD (pH = 7.4): 4.245783
• Log P: 4.2667894
• 摩尔折射率: 96.2685 cm^3
• 极化性: 33.552895 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: 3.77
• LOG S: -4.6
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 5