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

• ChemBase编号: 321101
• 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)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)Cn1cnc(n1)C
• InChI: InChI=1S/C17H20N4O3/c1-10-15(22-4)7-6-13(16(10)23-5)17-19-14(11(2)24-17)8-21-9-18-12(3)20-21/h6-7,9H,8H2,1-5H3
• InChIKey: RCJJJSBQQCPLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1,2,4-triazole
• 别名: 1-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-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): 2.3557029
• LogD (pH = 7.4): 2.3558893
• Log P: 2.3558917
• 摩尔折射率: 111.7786 cm^3
• 极化性: 34.214108 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: 2.01
• LOG S: -3.31
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5