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

• ChemBase编号: 736689
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(nc(c(o1)C)Cn1c(nc(c1)C)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)Cn1cc(nc1C)C
• InChI: InChI=1S/C19H23N3O2/c1-11-8-18(23-6)12(2)7-16(11)19-21-17(14(4)24-19)10-22-9-13(3)20-15(22)5/h7-9H,10H2,1-6H3
• InChIKey: CETBRYXEQDSEJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[(2,4-dimethylimidazol-1-yl)methyl]-2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazole
• 别名: 4-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8675455
• LogD (pH = 7.4): 2.981889
• Log P: 3.1742263
• 摩尔折射率: 104.5384 cm^3
• 极化性: 36.088966 Å^3
• 极化表面积: 53.08 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: 3.8
• LOG S: -4.82
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4