1-(2-ethoxyethyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 557156
• 分子式: C16H17NO5
• 平均质量: 303.30988
• 单一同位素质量: 303.11067265
• SMILES: c1(c(=O)c(cn(c1)CCOCC)Oc1ccccc1)C(=O)O
• Canonical SMILES: CCOCCn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C16H17NO5/c1-2-21-9-8-17-10-13(16(19)20)15(18)14(11-17)22-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,19,20)
• InChIKey: ALARQMZPDGCGHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethoxyethyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-(2-ethoxyethyl)-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-(2-ethoxyethyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.929063
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.53320825
• LogD (pH = 7.4): -1.0874305
• Log P: 2.1109033
• 摩尔折射率: 81.0048 cm^3
• 极化性: 30.660679 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.05
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 7