4-(2-methoxynaphthalen-1-yl)-1-(oxolan-3-yl)-1H-1,2,3-triazole

• ChemBase编号: 399275
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(nnn(c1)C1CCOC1)c1c2c(ccc1OC)cccc2
• Canonical SMILES: COc1ccc2c(c1c1nnn(c1)C1COCC1)cccc2
• InChI: InChI=1S/C17H17N3O2/c1-21-16-7-6-12-4-2-3-5-14(12)17(16)15-10-20(19-18-15)13-8-9-22-11-13/h2-7,10,13H,8-9,11H2,1H3
• InChIKey: ZBUYIGAWLOOYTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxynaphthalen-1-yl)-1-(oxolan-3-yl)-1H-1,2,3-triazole
• IUPAC传统名: 4-(2-methoxynaphthalen-1-yl)-1-(oxolan-3-yl)-1,2,3-triazole
• 别名: 4-(2-methoxy-1-naphthyl)-1-(tetrahydrofuran-3-yl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.786337
• LogD (pH = 7.4): 2.7863376
• Log P: 2.7863376
• 摩尔折射率: 94.6061 cm^3
• 极化性: 34.52335 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.1
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 3