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

• ChemBase编号: 638229
• 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(nc(c1)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)Cn1cc(nc1C)C)OC
• InChI: InChI=1S/C18H21N3O3/c1-11-9-21(13(3)19-11)10-16-12(2)24-18(20-16)15-8-14(22-4)6-7-17(15)23-5/h6-9H,10H2,1-5H3
• InChIKey: WWSQEAZKOJNCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-4-[(2,4-dimethyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-4-[(2,4-dimethylimidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• 别名: 2-(2,5-dimethoxyphenyl)-4-[(2,4-dimethyl-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): 0.6830346
• LogD (pH = 7.4): 1.7973751
• Log P: 1.9897122
• 摩尔折射率: 100.9192 cm^3
• 极化性: 35.090137 Å^3
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.85
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 5