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

• ChemBase编号: 777181
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1c(n[nH]c1COCc1ccccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)COCc1ccccc1
• InChI: InChI=1S/C14H17N3O2/c1-2-4-11(5-3-1)8-19-10-13-15-14(17-16-13)12-6-7-18-9-12/h1-5,12H,6-10H2,(H,15,16,17)
• InChIKey: DHZMVAJSOYVXPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.638529
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8834715
• LogD (pH = 7.4): 1.8601217
• Log P: 1.8837961
• 摩尔折射率: 73.0463 cm^3
• 极化性: 27.473835 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.25
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5