5-[(benzyloxy)methyl]-1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 622861
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(nn(c1COCc1ccccc1)CC)C1COCC1
• Canonical SMILES: CCn1nc(nc1COCc1ccccc1)C1COCC1
• InChI: InChI=1S/C16H21N3O2/c1-2-19-15(12-21-10-13-6-4-3-5-7-13)17-16(18-19)14-8-9-20-11-14/h3-7,14H,2,8-12H2,1H3
• InChIKey: QZZWXYCNWZQUBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(benzyloxy)methyl]-1-ethyl-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[(benzyloxy)methyl]-1-ethyl-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 5-[(benzyloxy)methyl]-1-ethyl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2691553
• LogD (pH = 7.4): 2.269167
• Log P: 2.269167
• 摩尔折射率: 93.0109 cm^3
• 极化性: 31.071186 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.0
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6