N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase ID: 785055
• Molecular Formular: C17H19FN2O3
• Molecular Mass: 318.3427632
• Monoisotopic Mass: 318.1379707
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C17H19FN2O3/c1-23-10-17(5-2-6-17)16(22)19-9-12-7-11-3-4-13(18)8-14(11)20-15(12)21/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,22)(H,20,21)
• InChIKey: SDCKGVLYSSUFPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.078626
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7093228
• LogD (pH = 7.4): 1.7093221
• Log P: 1.7093229
• Molar Refractivity: 85.7558 cm^3
• Polarizability: 31.768036 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.99
• LOG S: -2.37
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 5