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

• ChemBase编号: 381677
• 分子式: C17H14N4OS
• 平均质量: 322.38426
• 单一同位素质量: 322.08883209
• SMILES: c1(nc(oc1C)c1sccc1)c1n(ccn1)Cc1ncccc1
• Canonical SMILES: Cc1oc(nc1c1nccn1Cc1ccccn1)c1cccs1
• InChI: InChI=1S/C17H14N4OS/c1-12-15(20-17(22-12)14-6-4-10-23-14)16-19-8-9-21(16)11-13-5-2-3-7-18-13/h2-10H,11H2,1H3
• InChIKey: KKJUAMWKUBGTJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8445168
• LogD (pH = 7.4): 3.0181708
• Log P: 3.020716
• 摩尔折射率: 108.4232 cm^3
• 极化性: 34.574944 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -1.95
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4