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

• ChemBase编号: 488771
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)CC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)Cn1ccnc1CC)OC
• InChI: InChI=1S/C18H21N3O3/c1-5-17-19-8-9-21(17)11-15-12(2)24-18(20-15)14-10-13(22-3)6-7-16(14)23-4/h6-10H,5,11H2,1-4H3
• InChIKey: ZMZGIAGAKXMOLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5727371
• LogD (pH = 7.4): 2.3771367
• Log P: 2.558878
• 摩尔折射率: 100.9546 cm^3
• 极化性: 35.165104 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.92
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6