5-(methoxymethyl)-1-phenyl-1,2-dihydropyridin-2-one

• ChemBase编号: 170899
• 分子式: C13H13NO2
• 平均质量: 215.24782
• 单一同位素质量: 215.09462866
• SMILES: c1c(cn(c(=O)c1)c1ccccc1)COC
• Canonical SMILES: COCc1ccc(=O)n(c1)c1ccccc1
• InChI: InChI=1S/C13H13NO2/c1-16-10-11-7-8-13(15)14(9-11)12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: ZTXAUNYKSHLMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methoxymethyl)-1-phenyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-(methoxymethyl)-1-phenylpyridin-2-one
• 别名: 5-(Methoxymethyl)-1-phenyl-2(1H)-pyridinone; 5-Hydroxymethyl-N-phenyl-2-1H-pyridone, Methyl Ether

登记号

• CAS号: 914918-69-7
• PubChem SID: 164226809
• PubChem CID: 11988939

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.504213
• LogD (pH = 7.4): 1.504213
• Log P: 1.504213
• 摩尔折射率: 63.5275 cm^3
• 极化性: 23.89264 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid
• 熔点: 67-68°C

详细说明

Toronto Research Chemicals - H948280

A metabolite of Pirfenidone, a new drug to treat patients with kidney disease who have diabetes.