4-oxo-1-[(2S)-oxolan-2-ylmethyl]-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 564619
• 分子式: C17H17NO5
• 平均质量: 315.32058
• 单一同位素质量: 315.11067265
• SMILES: c1(c(=O)c(cn(c1)C[C@H]1OCCC1)Oc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(C[C@@H]2CCCO2)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C17H17NO5/c19-16-14(17(20)21)10-18(9-13-7-4-8-22-13)11-15(16)23-12-5-2-1-3-6-12/h1-3,5-6,10-11,13H,4,7-9H2,(H,20,21)/t13-/m0/s1
• InChIKey: QZRRGRAPYIKMDE-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-1-[(2S)-oxolan-2-ylmethyl]-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 4-oxo-1-[(2S)-oxolan-2-ylmethyl]-5-phenoxypyridine-3-carboxylic acid
• 别名: 4-oxo-5-phenoxy-1-[(2S)-tetrahydrofuran-2-ylmethyl]-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8898315
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.604162
• LogD (pH = 7.4): -0.99915516
• Log P: 2.2196598
• 摩尔折射率: 83.4674 cm^3
• 极化性: 31.776731 Å^3
• 极化表面积: 76.07 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: 2.31
• LOG S: -3.08
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 5