1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 671982
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(n(ncn1)c1cc2c(OCCO2)cc1)C1(OCCC1)C
• Canonical SMILES: CC1(CCCO1)c1ncnn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H17N3O3/c1-15(5-2-6-21-15)14-16-10-17-18(14)11-3-4-12-13(9-11)20-8-7-19-12/h3-4,9-10H,2,5-8H2,1H3
• InChIKey: OZDHSPPIVHIKQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyloxolan-2-yl)-1,2,4-triazole
• 别名: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-methyltetrahydrofuran-2-yl)-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): 1.885133
• LogD (pH = 7.4): 1.88514
• Log P: 1.8851401
• 摩尔折射率: 77.4449 cm^3
• 极化性: 30.008947 Å^3
• 极化表面积: 58.4 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: 1.46
• LOG S: -2.54
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 2