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

• ChemBase编号: 633206
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1c(n[nH]c1CCCOCc1ccccc1)C1COCC1
• Canonical SMILES: C(OCc1ccccc1)CCc1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C16H21N3O2/c1-2-5-13(6-3-1)11-20-9-4-7-15-17-16(19-18-15)14-8-10-21-12-14/h1-3,5-6,14H,4,7-12H2,(H,17,18,19)
• InChIKey: AVZVHYJZQQSPRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.56
• LOG S: -2.63
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 82.5007 cm^3
• 极化性: 31.075228 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.748922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.348304
• LogD (pH = 7.4): 2.3469834
• Log P: 2.348876