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

• ChemBase编号: 621168
• 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(nc(c1)C)C)c1c(C)cccc1
• Canonical SMILES: Cc1nc(n(c1)Cc1nc(oc1C)c1ccccc1C)C
• InChI: InChI=1S/C17H19N3O/c1-11-7-5-6-8-15(11)17-19-16(13(3)21-17)10-20-9-12(2)18-14(20)4/h5-9H,10H2,1-4H3
• InChIKey: BRHXMARCDBBMMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
• IUPAC传统名: 4-[(2,4-dimethylimidazol-1-yl)methyl]-5-methyl-2-(2-methylphenyl)-1,3-oxazole
• 别名: 4-[(2,4-dimethyl-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): 1.511796
• LogD (pH = 7.4): 2.626139
• Log P: 2.8184762
• 摩尔折射率: 93.034 cm^3
• 极化性: 31.813473 Å^3
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.96
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 3