4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazole

• ChemBase编号: 553427
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c1(nc(c(o1)C)Cn1nc(cc1C)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nc(c(o1)C)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H18FN3O2/c1-10-7-11(2)21(20-10)9-16-12(3)23-17(19-16)14-6-5-13(22-4)8-15(14)18/h5-8H,9H2,1-4H3
• InChIKey: DCDPYRHKIFGMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazole
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazole
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6865623
• LogD (pH = 7.4): 2.6892023
• Log P: 2.689236
• 摩尔折射率: 106.4333 cm^3
• 极化性: 32.236244 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: 3.15
• LOG S: -4.19
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4