1-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(5-methylthiophen-2-yl)-1H-imidazole

• ChemBase编号: 823920
• 分子式: C15H16N2OS2
• 平均质量: 304.43034
• 单一同位素质量: 304.07040514
• SMILES: c1(n(CC(c2sccc2)OC)ccn1)c1sc(cc1)C
• Canonical SMILES: COC(c1cccs1)Cn1ccnc1c1ccc(s1)C
• InChI: InChI=1S/C15H16N2OS2/c1-11-5-6-14(20-11)15-16-7-8-17(15)10-12(18-2)13-4-3-9-19-13/h3-9,12H,10H2,1-2H3
• InChIKey: FTQVJCKTMZMRTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(5-methylthiophen-2-yl)-1H-imidazole
• IUPAC传统名: 1-[2-methoxy-2-(thiophen-2-yl)ethyl]-2-(5-methylthiophen-2-yl)imidazole
• 别名: 1-[2-methoxy-2-(2-thienyl)ethyl]-2-(5-methyl-2-thienyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9040751
• LogD (pH = 7.4): 4.17123
• Log P: 4.176377
• 摩尔折射率: 93.1735 cm^3
• 极化性: 32.216255 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: 3.38
• LOG S: -4.31
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 5