4-[(5-ethyl-4-phenyl-1H-imidazol-1-yl)methyl]-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 489345
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(Cn2c(c(nc2)c2ccccc2)CC)c(onc1C)C
• Canonical SMILES: CCc1n(cnc1c1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H19N3O/c1-4-16-17(14-8-6-5-7-9-14)18-11-20(16)10-15-12(2)19-21-13(15)3/h5-9,11H,4,10H2,1-3H3
• InChIKey: IFIPGLAUWKLAAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-ethyl-4-phenyl-1H-imidazol-1-yl)methyl]-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-[(5-ethyl-4-phenylimidazol-1-yl)methyl]-3,5-dimethyl-1,2-oxazole
• 别名: 4-[(5-ethyl-4-phenyl-1H-imidazol-1-yl)methyl]-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.640759
• LogD (pH = 7.4): 3.2301672
• Log P: 3.2535613
• 摩尔折射率: 84.1432 cm^3
• 极化性: 32.572937 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 3.93
• LOG S: -4.61
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4