1-{[2-(difluoromethoxy)phenyl]methyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase编号: 462608
• 分子式: C14H13F2NO3
• 平均质量: 281.2547264
• 单一同位素质量: 281.08634972
• SMILES: n1(c(=O)c(ccc1)OC)Cc1c(OC(F)F)cccc1
• Canonical SMILES: COc1cccn(c1=O)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C14H13F2NO3/c1-19-12-7-4-8-17(13(12)18)9-10-5-2-3-6-11(10)20-14(15)16/h2-8,14H,9H2,1H3
• InChIKey: GQHCUCODRDBHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(difluoromethoxy)phenyl]methyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[2-(difluoromethoxy)phenyl]methyl}-3-methoxypyridin-2-one
• 别名: 1-[2-(difluoromethoxy)benzyl]-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): 2.600101
• LogD (pH = 7.4): 2.600101
• Log P: 2.600101
• 摩尔折射率: 70.7453 cm^3
• 极化性: 25.946354 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.72
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 5