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

• ChemBase编号: 250919
• 分子式: C16H12N2O3
• 平均质量: 280.27808
• 单一同位素质量: 280.08479225
• SMILES: n1(c(=O)c(cc(c1)C(=O)c1c(O)cccc1)C#N)C1CC1
• Canonical SMILES: N#Cc1cc(cn(c1=O)C1CC1)C(=O)c1ccccc1O
• InChI: InChI=1S/C16H12N2O3/c17-8-10-7-11(9-18(16(10)21)12-5-6-12)15(20)13-3-1-2-4-14(13)19/h1-4,7,9,12,19H,5-6H2
• InChIKey: RSIJAXCRUFLOAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-5-(2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 1-cyclopropyl-5-(2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile
• 别名: 1-cyclopropyl-5-(2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

登记号

• MDL号: MFCD08258504
• PubChem SID: 164306829
• PubChem CID: 7131632

理论计算性质

• Acid pKa: 7.2824407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.046632
• LogD (pH = 7.4): 1.6940107
• Log P: 2.0536888
• 摩尔折射率: 77.004 cm^3
• 极化性: 28.53283 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): 1.454

产品相关信息

• 纯度: 95%