methyl 1-[(3,4-difluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase编号: 293017
• 分子式: C14H11F2NO3
• 平均质量: 279.2388464
• 单一同位素质量: 279.07069966
• SMILES: COC(=O)c1cn(Cc2cc(F)c(F)cc2)c(=O)cc1
• Canonical SMILES: COC(=O)c1ccc(=O)n(c1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H11F2NO3/c1-20-14(19)10-3-5-13(18)17(8-10)7-9-2-4-11(15)12(16)6-9/h2-6,8H,7H2,1H3
• InChIKey: KKUDERXXFMKEQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[(3,4-difluorophenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyridine-3-carboxylate
• 别名: Methyl 1-(3,4-difluorobenzyl)-6-oxo-1,6-dihydropyridine-3-carboxylate

登记号

• CAS号: 242797-16-6
• PubChem SID: 180678548
• PubChem CID: 2764844

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0646963
• LogD (pH = 7.4): 2.0646963
• Log P: 2.0646963
• 摩尔折射率: 68.7557 cm^3
• 极化性: 25.29455 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%