1-(2H-1,3-benzodioxol-5-yl)-5-(dimethyl-1,3-oxazol-5-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 627093
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: c1(c2c(nc(o2)C)C)n(nc(n1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nn(c(n1)c1oc(nc1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H14N4O3/c1-8-14(22-10(3)16-8)15-17-9(2)18-19(15)11-4-5-12-13(6-11)21-7-20-12/h4-6H,7H2,1-3H3
• InChIKey: GEYNWQLFWKOLQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2H-1,3-benzodioxol-5-yl)-5-(dimethyl-1,3-oxazol-5-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-(2H-1,3-benzodioxol-5-yl)-5-(dimethyl-1,3-oxazol-5-yl)-3-methyl-1,2,4-triazole
• 别名: 1-(1,3-benzodioxol-5-yl)-5-(2,4-dimethyl-1,3-oxazol-5-yl)-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): 1.8596684
• LogD (pH = 7.4): 1.8596729
• Log P: 1.859673
• 摩尔折射率: 88.7058 cm^3
• 极化性: 30.560858 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.02
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 2