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

• ChemBase编号: 712303
• 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(nc1)CC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)Cn1cnc(n1)CC)OC
• InChI: InChI=1S/C17H20N4O3/c1-5-16-18-10-21(20-16)9-14-11(2)24-17(19-14)13-8-12(22-3)6-7-15(13)23-4/h6-8,10H,5,9H2,1-4H3
• InChIKey: HIGIKRPYLCNOEU-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-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethyl-1,2,4-triazole
• 别名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-ethyl-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): 2.504896
• LogD (pH = 7.4): 2.5050528
• Log P: 2.5050547
• 摩尔折射率: 111.3643 cm^3
• 极化性: 34.29 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.52
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 6