1-{[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]methyl}-4-(oxolan-3-yl)-1H-1,2,3-triazole

• ChemBase编号: 745142
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: n1nc(cn1Cc1noc(c1)c1cc(OC)ccc1)C1COCC1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)Cn1nnc(c1)C1COCC1
• InChI: InChI=1S/C17H18N4O3/c1-22-15-4-2-3-12(7-15)17-8-14(19-24-17)9-21-10-16(18-20-21)13-5-6-23-11-13/h2-4,7-8,10,13H,5-6,9,11H2,1H3
• InChIKey: UZIRQWBZZCOBTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8639836
• LogD (pH = 7.4): 1.8639903
• Log P: 1.8639904
• 摩尔折射率: 98.9149 cm^3
• 极化性: 34.32688 Å^3
• 极化表面积: 75.2 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: 6
• 质子供体: 0
• Log P: 0.63
• LOG S: -2.12
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 5