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

• ChemBase编号: 729365
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(nc(c(o1)C)Cn1ncnc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)Cn1cncn1)OC
• InChI: InChI=1S/C15H16N4O3/c1-10-13(7-19-9-16-8-17-19)18-15(22-10)12-6-11(20-2)4-5-14(12)21-3/h4-6,8-9H,7H2,1-3H3
• InChIKey: HNQFLEHEIDYWDP-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}-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 1-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]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): 1.3711938
• LogD (pH = 7.4): 1.3714089
• Log P: 1.3714117
• 摩尔折射率: 102.113 cm^3
• 极化性: 30.696775 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: 1.66
• LOG S: -2.81
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5