4-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-1,2,4-triazole

• ChemBase编号: 467542
• 分子式: C13H11N5O2
• 平均质量: 269.25874
• 单一同位素质量: 269.09127462
• SMILES: c1(c(n2cncc2)cc2c(c1)OCCO2)n1cnnc1
• Canonical SMILES: C1COc2c(O1)cc(c(c2)n1cncc1)n1cnnc1
• InChI: InChI=1S/C13H11N5O2/c1-2-17(7-14-1)10-5-12-13(20-4-3-19-12)6-11(10)18-8-15-16-9-18/h1-2,5-9H,3-4H2
• InChIKey: BTHZPQXOOZCTEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[7-(imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-triazole
• 别名: 4-[7-(1H-imidazol-1-yl)-2,3-dihydro-1,4-benzodioxin-6-yl]-4H-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): -0.41994387
• LogD (pH = 7.4): 0.020780593
• Log P: 0.052255664
• 摩尔折射率: 93.1284 cm^3
• 极化性: 27.931295 Å^3
• 极化表面积: 66.99 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: 5
• 质子供体: 0
• Log P: 0.21
• LOG S: -2.65
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 2