1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 468391
• 分子式: C17H15FN2O3
• 平均质量: 314.3110032
• 单一同位素质量: 314.10667057
• SMILES: c1(nc(c(o1)C)Cn1c(=O)c(ccc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1cccn(c1=O)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C17H15FN2O3/c1-11-14(10-20-9-5-8-15(22-2)17(20)21)19-16(23-11)12-6-3-4-7-13(12)18/h3-9H,10H2,1-2H3
• InChIKey: GTZMGNLLMKFRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypyridin-2-one
• 别名: 1-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-methoxypyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2213912
• LogD (pH = 7.4): 2.2214108
• Log P: 2.221411
• 摩尔折射率: 94.9281 cm^3
• 极化性: 31.618944 Å^3
• 极化表面积: 55.57 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: 1.85
• LOG S: -3.07
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4