2-methoxy-5-{2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}pyridine

• ChemBase编号: 738931
• 分子式: C17H14N4O2S
• 平均质量: 338.38366
• 单一同位素质量: 338.08374671
• SMILES: c1(nc(oc1C)c1sccc1)c1n(c2cnc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cn1)n1ccnc1c1nc(oc1C)c1cccs1
• InChI: InChI=1S/C17H14N4O2S/c1-11-15(20-17(23-11)13-4-3-9-24-13)16-18-7-8-21(16)12-5-6-14(22-2)19-10-12/h3-10H,1-2H3
• InChIKey: LLNVLAHLXWDFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}pyridine
• IUPAC传统名: 2-methoxy-5-{2-[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]imidazol-1-yl}pyridine
• 别名: 2-methoxy-5-{2-[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]-1H-imidazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2660856
• LogD (pH = 7.4): 3.3089366
• Log P: 3.3095157
• 摩尔折射率: 121.2064 cm^3
• 极化性: 36.014915 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.85
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4