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

• ChemBase编号: 683701
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)CC)c1c(C)cccc1
• Canonical SMILES: CCc1nccn1Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C17H19N3O/c1-4-16-18-9-10-20(16)11-15-13(3)21-17(19-15)14-8-6-5-7-12(14)2/h5-10H,4,11H2,1-3H3
• InChIKey: QTSJECNBUMBLBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4014986
• LogD (pH = 7.4): 3.2059004
• Log P: 3.387642
• 摩尔折射率: 93.0694 cm^3
• 极化性: 31.890358 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: 3.24
• LOG S: -4.02
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4