1-cyclopropyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 231493
• 分子式: C16H11FN2O3
• 平均质量: 298.2685432
• 单一同位素质量: 298.07537044
• SMILES: n1(c(=O)c(cc(c1)C(=O)c1c(ccc(c1)F)O)C#N)C1CC1
• Canonical SMILES: N#Cc1cc(cn(c1=O)C1CC1)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C16H11FN2O3/c17-11-1-4-14(20)13(6-11)15(21)10-5-9(7-18)16(22)19(8-10)12-2-3-12/h1,4-6,8,12,20H,2-3H2
• InChIKey: SIJZAEXRXMJTII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 1-cyclopropyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile
• 别名: 1-Cyclopropyl-5-(5-fluoro-2-hydroxy-benzoyl)-2-oxo-1,2-dihydro-pyridine-3-carbonitrile

登记号

• MDL号: MFCD03973161
• PubChem SID: 164287403
• PubChem CID: 2414364

理论计算性质

• Acid pKa: 7.0071273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1831837
• LogD (pH = 7.4): 1.6635973
• Log P: 2.1963906
• 摩尔折射率: 77.2204 cm^3
• 极化性: 28.264994 Å^3
• 极化表面积: 81.4 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

• 疏水性(logP): 1.704

产品相关信息

• 纯度: 95%