2-{2-[5-(3-methylthiophen-2-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}ethan-1-ol

• ChemBase编号: 471907
• 分子式: C18H20N2O2S
• 平均质量: 328.4286
• 单一同位素质量: 328.12454889
• SMILES: c1(c(ncn1CCOCCO)c1ccccc1)c1c(ccs1)C
• Canonical SMILES: OCCOCCn1cnc(c1c1sccc1C)c1ccccc1
• InChI: InChI=1S/C18H20N2O2S/c1-14-7-12-23-18(14)17-16(15-5-3-2-4-6-15)19-13-20(17)8-10-22-11-9-21/h2-7,12-13,21H,8-11H2,1H3
• InChIKey: FTXIEDMJENUOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-(3-methylthiophen-2-yl)-4-phenyl-1H-imidazol-1-yl]ethoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[5-(3-methylthiophen-2-yl)-4-phenylimidazol-1-yl]ethoxy}ethanol
• 别名: 2-{2-[5-(3-methyl-2-thienyl)-4-phenyl-1H-imidazol-1-yl]ethoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.121206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1266394
• LogD (pH = 7.4): 3.230703
• Log P: 3.232246
• 摩尔折射率: 92.9543 cm^3
• 极化性: 38.074577 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.07
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 7