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

• ChemBase编号: 519277
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C)c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)c1nc(c(o1)C)Cn1cnc(n1)C
• InChI: InChI=1S/C17H20N4O2/c1-10-7-16(22-5)11(2)6-14(10)17-19-15(12(3)23-17)8-21-9-18-13(4)20-21/h6-7,9H,8H2,1-5H3
• InChIKey: TYQOCZAOJIFLSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(4-methoxy-2,5-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1,2,4-triazole
• 别名: 1-{[2-(4-methoxy-2,5-dimethylphenyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0515912
• LogD (pH = 7.4): 3.0517802
• Log P: 3.0517828
• 摩尔折射率: 110.3566 cm^3
• 极化性: 33.438324 Å^3
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.92
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4