1-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase ID: 449794
• Molecular Formular: C18H18N2O5
• Molecular Mass: 342.34592
• Monoisotopic Mass: 342.12157169
• SMILES: c1(c(=O)c(cn(c1)CC1(ON=C(C1)C)C)Oc1ccccc1)C(=O)O
• Canonical SMILES: CC1=NOC(C1)(C)Cn1cc(Oc2ccccc2)c(=O)c(c1)C(=O)O
• InChI: InChI=1S/C18H18N2O5/c1-12-8-18(2,25-19-12)11-20-9-14(17(22)23)16(21)15(10-20)24-13-6-4-3-5-7-13/h3-7,9-10H,8,11H2,1-2H3,(H,22,23)
• InChIKey: JBMYJBOBPVLAHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC Traditional name: 1-[(3,5-dimethyl-4H-1,2-oxazol-5-yl)methyl]-4-oxo-5-phenoxypyridine-3-carboxylic acid
• Synonyms: 1-[(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)methyl]-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0190034
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.7588227
• LogD (pH = 7.4): -0.82912236
• Log P: 1.9018812
• Molar Refractivity: 90.1912 cm^3
• Polarizability: 34.354115 Å^3
• Polar Surface Area: 88.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.46
• LOG S: -3.4
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 5