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

• ChemBase编号: 575100
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(nc(oc1C)c1sccc1)c1n(Cc2c(onc2C)C)ccn1
• Canonical SMILES: Cc1oc(nc1c1nccn1Cc1c(C)noc1C)c1cccs1
• InChI: InChI=1S/C17H16N4O2S/c1-10-13(11(2)23-20-10)9-21-7-6-18-16(21)15-12(3)22-17(19-15)14-5-4-8-24-14/h4-8H,9H2,1-3H3
• InChIKey: OUWDMBKJKCBFBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.26
• LOG S: -3.61
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 112.2855 cm^3
• 极化性: 35.001488 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7721312
• LogD (pH = 7.4): 2.8512645
• Log P: 2.8523934