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

• ChemBase ID: 734502
• Molecular Formular: C17H19NO5
• Molecular Mass: 317.33646
• Monoisotopic Mass: 317.12632271
• SMILES: c1(c(=O)c(cn(c1)CCCCCO)Oc1ccccc1)C(=O)O
• Canonical SMILES: OCCCCCn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C17H19NO5/c19-10-6-2-5-9-18-11-14(17(21)22)16(20)15(12-18)23-13-7-3-1-4-8-13/h1,3-4,7-8,11-12,19H,2,5-6,9-10H2,(H,21,22)
• InChIKey: NAQBQBQSKALCET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-hydroxypentyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-hydroxypentyl)-4-oxo-5-phenoxypyridine-3-carboxylic acid
• Synonyms: 1-(5-hydroxypentyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9397933
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5654952
• LogD (pH = 7.4): -1.0597187
• Log P: 2.13286
• Molar Refractivity: 85.616 cm^3
• Polarizability: 32.42347 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.19
• LOG S: -2.99
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 8