1-{2-[4-(3-methylthiophen-2-yl)phenoxy]ethyl}-1H-imidazole

• ChemBase编号: 651504
• 分子式: C16H16N2OS
• 平均质量: 284.37604
• 单一同位素质量: 284.09833414
• SMILES: c1(c(ccs1)C)c1ccc(cc1)OCCn1cncc1
• Canonical SMILES: Cc1ccsc1c1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C16H16N2OS/c1-13-6-11-20-16(13)14-2-4-15(5-3-14)19-10-9-18-8-7-17-12-18/h2-8,11-12H,9-10H2,1H3
• InChIKey: BYTFKPJKEWOVLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(3-methylthiophen-2-yl)phenoxy]ethyl}-1H-imidazole
• IUPAC传统名: 1-{2-[4-(3-methylthiophen-2-yl)phenoxy]ethyl}imidazole
• 别名: 1-{2-[4-(3-methyl-2-thienyl)phenoxy]ethyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1295145
• LogD (pH = 7.4): 3.5939586
• Log P: 3.6602962
• 摩尔折射率: 81.529 cm^3
• 极化性: 32.38118 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: 3.65
• LOG S: -4.39
• 极化表面积: 27.05 Å^2
• 可自由旋转的化学键: 5