2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole

• ChemBase编号: 727275
• 分子式: C15H14FN3O2
• 平均质量: 287.2889632
• 单一同位素质量: 287.10700492
• SMILES: c1(nc(c(o1)C)Cn1nccc1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)Cn1cccn1
• InChI: InChI=1S/C15H14FN3O2/c1-10-14(9-19-7-3-6-17-19)18-15(21-10)12-5-4-11(20-2)8-13(12)16/h3-8H,9H2,1-2H3
• InChIKey: BCPYGOBAYQRKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole
• IUPAC传统名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazole
• 别名: 2-(2-fluoro-4-methoxyphenyl)-5-methyl-4-(1H-pyrazol-1-ylmethyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3581834
• LogD (pH = 7.4): 2.358303
• Log P: 2.3583045
• 摩尔折射率: 96.6921 cm^3
• 极化性: 28.723444 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.2
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4