1-{3-[bis(2-hydroxyethyl)amino]propyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 621209
• Molecular Formular: C19H24N2O6
• Molecular Mass: 376.40366
• Monoisotopic Mass: 376.1634365
• SMILES: c1(c(=O)c(cn(c1)CCCN(CCO)CCO)Oc1ccccc1)C(=O)O
• Canonical SMILES: OCCN(CCCn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O)CCO
• InChI: InChI=1S/C19H24N2O6/c22-11-9-20(10-12-23)7-4-8-21-13-16(19(25)26)18(24)17(14-21)27-15-5-2-1-3-6-15/h1-3,5-6,13-14,22-23H,4,7-12H2,(H,25,26)
• InChIKey: HDSVJNJLVPHEQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[bis(2-hydroxyethyl)amino]propyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-{3-[bis(2-hydroxyethyl)amino]propyl}-4-oxo-5-phenoxypyridine-3-carboxylic acid
• Synonyms: 1-{3-[bis(2-hydroxyethyl)amino]propyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6245239
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.2314098
• LogD (pH = 7.4): -2.2730682
• Log P: -2.2295253
• Molar Refractivity: 100.6818 cm^3
• Polarizability: 38.27317 Å^3
• Polar Surface Area: 110.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: -0.67
• LOG S: -0.98
• Polar Surface Area: 112.23 Å^2
• Rotatable Bonds: 11