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

• ChemBase编号: 315009
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(nc(c(o1)C)Cn1c(ncc1)C(C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)Cn1ccnc1C(C)C)OC
• InChI: InChI=1S/C19H23N3O3/c1-12(2)18-20-8-9-22(18)11-16-13(3)25-19(21-16)15-10-14(23-4)6-7-17(15)24-5/h6-10,12H,11H2,1-5H3
• InChIKey: XCVAIMFDYMHIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-5-methyl-4-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-4-[(2-isopropylimidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• 别名: 2-(2,5-dimethoxyphenyl)-4-[(2-isopropyl-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): 2.1407292
• LogD (pH = 7.4): 2.9573538
• Log P: 3.101864
• 摩尔折射率: 105.5291 cm^3
• 极化性: 37.004387 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: 3.07
• LOG S: -4.31
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6