3-[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 365631
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(nc(nn1c1cc2c(OCO2)cc1)C(C)C)c1nonc1C
• Canonical SMILES: CC(c1nn(c(n1)c1nonc1C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H15N5O3/c1-8(2)14-16-15(13-9(3)18-23-19-13)20(17-14)10-4-5-11-12(6-10)22-7-21-11/h4-6,8H,7H2,1-3H3
• InChIKey: YPHYZQZEYLUITM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2H-1,3-benzodioxol-5-yl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-4-methyl-1,2,5-oxadiazole
• IUPAC传统名: 3-[2-(2H-1,3-benzodioxol-5-yl)-5-isopropyl-1,2,4-triazol-3-yl]-4-methyl-1,2,5-oxadiazole
• 别名: 3-[1-(1,3-benzodioxol-5-yl)-3-isopropyl-1H-1,2,4-triazol-5-yl]-4-methyl-1,2,5-oxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0950909
• LogD (pH = 7.4): 3.0950916
• Log P: 3.0950916
• 摩尔折射率: 92.8782 cm^3
• 极化性: 31.638592 Å^3
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.15
• 极化表面积: 88.09 Å^2
• 可自由旋转的化学键: 3