1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-1,2,4-triazole

• ChemBase编号: 392978
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)Cn1nc(nc1C)C)OC
• InChI: InChI=1S/C17H20N4O3/c1-10-15(9-21-12(3)18-11(2)20-21)19-17(24-10)14-8-13(22-4)6-7-16(14)23-5/h6-8H,9H2,1-5H3
• InChIKey: ASBUAUIOUJFEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1,2,4-triazole
• 别名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dimethyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.093104
• LogD (pH = 7.4): 2.0939405
• Log P: 2.0939512
• 摩尔折射率: 111.1781 cm^3
• 极化性: 34.212753 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.28
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5