4-oxo-4-[4-(quinolin-3-yl)phenyl]butanoic acid

• ChemBase ID: 362010
• Molecular Formular: C19H15NO3
• Molecular Mass: 305.3273
• Monoisotopic Mass: 305.10519335
• SMILES: n1cc(cc2c1cccc2)c1ccc(C(=O)CCC(=O)O)cc1
• Canonical SMILES: OC(=O)CCC(=O)c1ccc(cc1)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C19H15NO3/c21-18(9-10-19(22)23)14-7-5-13(6-8-14)16-11-15-3-1-2-4-17(15)20-12-16/h1-8,11-12H,9-10H2,(H,22,23)
• InChIKey: XSTFFLBCKLDYSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[4-(quinolin-3-yl)phenyl]butanoic acid
• IUPAC Traditional name: 4-oxo-4-[4-(quinolin-3-yl)phenyl]butanoic acid
• Synonyms: 4-oxo-4-(4-quinolin-3-ylphenyl)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6106498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7222729
• LogD (pH = 7.4): 0.06156728
• Log P: 2.5389302
• Molar Refractivity: 86.4116 cm^3
• Polarizability: 35.868576 Å^3
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -3.49
• Polar Surface Area: 67.26 Å^2
• Rotatable Bonds: 5