ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylate

• ChemBase编号: 293016
• 分子式: C15H13F2NO3
• 平均质量: 293.2654264
• 单一同位素质量: 293.08634972
• SMILES: CCOC(=O)c1cccn(Cc2cc(F)c(F)cc2)c1=O
• Canonical SMILES: CCOC(=O)c1cccn(c1=O)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H13F2NO3/c1-2-21-15(20)11-4-3-7-18(14(11)19)9-10-5-6-12(16)13(17)8-10/h3-8H,2,9H2,1H3
• InChIKey: TVOXKYPIKZCEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carboxylate
• 别名: Ethyl 1-(3,4-difluorobenzyl)-2-oxo-1,2-dihydropyridine-3-carboxylate

登记号

• CAS号: 1001412-63-0
• PubChem SID: 180678547
• PubChem CID: 59362342

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5736933
• LogD (pH = 7.4): 2.5736933
• Log P: 2.5736933
• 摩尔折射率: 73.5794 cm^3
• 极化性: 27.113033 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%