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

• ChemBase编号: 651773
• 分子式: C15H15FN4O2
• 平均质量: 302.3036032
• 单一同位素质量: 302.11790396
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1nc(c(o1)C)Cn1cnc(n1)C)F
• InChI: InChI=1S/C15H15FN4O2/c1-9-14(7-20-8-17-10(2)19-20)18-15(22-9)12-6-11(21-3)4-5-13(12)16/h4-6,8H,7H2,1-3H3
• InChIKey: MQYAHNNNQPAWBH-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}-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methyl-1,2,4-triazole
• 别名: 1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-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): 2.198951
• LogD (pH = 7.4): 2.1991372
• Log P: 2.1991396
• 摩尔折射率: 100.4906 cm^3
• 极化性: 29.636244 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: 1.64
• LOG S: -2.81
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4