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

• ChemBase编号: 396192
• 分子式: C14H13FN4O2
• 平均质量: 288.2770232
• 单一同位素质量: 288.1022539
• SMILES: c1(nc(c(o1)C)Cn1ncnc1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)Cn1cncn1)F
• InChI: InChI=1S/C14H13FN4O2/c1-9-13(6-19-8-16-7-17-19)18-14(21-9)11-5-10(20-2)3-4-12(11)15/h3-5,7-8H,6H2,1-2H3
• InChIKey: CNFFNBLOARQTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-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): 1.6715674
• LogD (pH = 7.4): 1.6717821
• Log P: 1.6717849
• 摩尔折射率: 95.8662 cm^3
• 极化性: 27.8835 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.66
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4