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

• ChemBase编号: 338193
• 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)CC)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)Cn1ccnc1CC
• InChI: InChI=1S/C19H23N3O3/c1-6-17-20-9-10-22(17)11-15-13(3)25-19(21-15)14-7-8-16(23-4)12(2)18(14)24-5/h7-10H,6,11H2,1-5H3
• InChIKey: UMJXEOZEFIHGCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxy-3-methylphenyl)-4-[(2-ethyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• IUPAC传统名: 2-(2,4-dimethoxy-3-methylphenyl)-4-[(2-ethylimidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• 别名: 2-(2,4-dimethoxy-3-methylphenyl)-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): 2.0861578
• LogD (pH = 7.4): 2.890558
• Log P: 3.0722992
• 摩尔折射率: 105.9958 cm^3
• 极化性: 36.927486 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: 3.02
• LOG S: -4.27
• 极化表面积: 62.31 Å^2
• 可自由旋转的化学键: 6