1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole

• ChemBase编号: 853912
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(n(nc(n1)C)c1cc2c(OCCO2)cc1)c1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)c1nc(nn1c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C18H20N4O3/c1-11(2)8-14-10-15(21-25-14)18-19-12(3)20-22(18)13-4-5-16-17(9-13)24-7-6-23-16/h4-5,9-11H,6-8H2,1-3H3
• InChIKey: POXDOELPJJMBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-[5-(2-methylpropyl)-1,2-oxazol-3-yl]-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(5-isobutylisoxazol-3-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): 3.5506032
• LogD (pH = 7.4): 3.550605
• Log P: 3.550605
• 摩尔折射率: 104.1705 cm^3
• 极化性: 36.15528 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.6
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 4