4-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-amido)oxane-4-carboxylic acid

• ChemBase ID: 325977
• Molecular Formular: C17H20N2O6
• Molecular Mass: 348.3505
• Monoisotopic Mass: 348.13213637
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)OC)NC1(C(=O)O)CCOCC1
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C17H20N2O6/c1-24-10-2-3-13-11(8-10)12(9-14(20)18-13)15(21)19-17(16(22)23)4-6-25-7-5-17/h2-3,8,12H,4-7,9H2,1H3,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: ISGADWMYTKVRPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-amido)oxane-4-carboxylic acid
• IUPAC Traditional name: 4-(6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-amido)oxane-4-carboxylic acid
• Synonyms: 4-{[(6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)carbonyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3025875
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5146592
• LogD (pH = 7.4): -3.7598112
• Log P: -0.3342579
• Molar Refractivity: 88.2078 cm^3
• Polarizability: 33.545998 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.41
• LOG S: -2.7
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 4