4-[2-(4-methylphenyl)quinoline-4-amido]oxane-4-carboxylic acid

• ChemBase ID: 580420
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccc(cc1)C)NC1(C(=O)O)CCOCC1
• Canonical SMILES: Cc1ccc(cc1)c1nc2ccccc2c(c1)C(=O)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C23H22N2O4/c1-15-6-8-16(9-7-15)20-14-18(17-4-2-3-5-19(17)24-20)21(26)25-23(22(27)28)10-12-29-13-11-23/h2-9,14H,10-13H2,1H3,(H,25,26)(H,27,28)
• InChIKey: DNIJSGPMQJHDRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-methylphenyl)quinoline-4-amido]oxane-4-carboxylic acid
• IUPAC Traditional name: 4-[2-(4-methylphenyl)quinoline-4-amido]oxane-4-carboxylic acid
• Synonyms: 4-({[2-(4-methylphenyl)-4-quinolinyl]carbonyl}amino)tetrahydro-2H-pyran-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8141048
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7114418
• LogD (pH = 7.4): 0.15426818
• Log P: 3.281879
• Molar Refractivity: 108.3597 cm^3
• Polarizability: 44.021637 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.11
• LOG S: -4.7
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 4