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

• ChemBase编号: 386442
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(n(nc(n1)C1COCC1)c1c(OC)cccc1)c1c(onc1)C
• Canonical SMILES: COc1ccccc1n1nc(nc1c1cnoc1C)C1COCC1
• InChI: InChI=1S/C17H18N4O3/c1-11-13(9-18-24-11)17-19-16(12-7-8-23-10-12)20-21(17)14-5-3-4-6-15(14)22-2/h3-6,9,12H,7-8,10H2,1-2H3
• InChIKey: HDQXLMJBJLQTKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3416696
• LogD (pH = 7.4): 2.3416753
• Log P: 2.3416753
• 摩尔折射率: 100.3704 cm^3
• 极化性: 34.332977 Å^3
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.31
• 极化表面积: 75.2 Å^2
• 可自由旋转的化学键: 4