2-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1,3-thiazole

• ChemBase编号: 754090
• 分子式: C19H17N3OS2
• 平均质量: 367.48778
• 单一同位素质量: 367.08130418
• SMILES: c1(n(cnc1c1ccccc1)CC(c1sccc1)OC)c1nccs1
• Canonical SMILES: COC(c1cccs1)Cn1cnc(c1c1nccs1)c1ccccc1
• InChI: InChI=1S/C19H17N3OS2/c1-23-15(16-8-5-10-24-16)12-22-13-21-17(14-6-3-2-4-7-14)18(22)19-20-9-11-25-19/h2-11,13,15H,12H2,1H3
• InChIKey: BDORYNPPXGLILB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1,3-thiazole
• IUPAC传统名: 2-{3-[2-methoxy-2-(thiophen-2-yl)ethyl]-5-phenylimidazol-4-yl}-1,3-thiazole
• 别名: 2-{1-[2-methoxy-2-(2-thienyl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.335571
• LogD (pH = 7.4): 4.3648486
• Log P: 4.3652377
• 摩尔折射率: 111.0774 cm^3
• 极化性: 40.529003 Å^3
• 极化表面积: 39.94 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: 0
• Log P: 3.4
• LOG S: -4.78
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6