1-[1-(furan-2-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 625803
• 分子式: C18H15NO5
• 平均质量: 325.3154
• 单一同位素质量: 325.09502259
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(c1occc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(cc(c1=O)Oc1ccccc1)C(c1ccco1)C
• InChI: InChI=1S/C18H15NO5/c1-12(15-8-5-9-23-15)19-10-14(18(21)22)17(20)16(11-19)24-13-6-3-2-4-7-13/h2-12H,1H3,(H,21,22)
• InChIKey: DIYNWRTXCHUJOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-2-yl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-[1-(furan-2-yl)ethyl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-[1-(2-furyl)ethyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4996707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0103743
• LogD (pH = 7.4): -0.37311816
• Log P: 3.0023656
• 摩尔折射率: 86.635 cm^3
• 极化性: 32.737568 Å^3
• 极化表面积: 79.98 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: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -4.63
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5