7-amino-4-(3-chloro-2-fluorophenyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one

• ChemBase ID: 639576
• Molecular Formular: C14H11ClFN3O
• Molecular Mass: 291.7080432
• Monoisotopic Mass: 291.05746789
• SMILES: c12NC(=O)CC(c2ccc(n1)N)c1c(c(Cl)ccc1)F
• Canonical SMILES: O=C1Nc2nc(N)ccc2C(C1)c1cccc(c1F)Cl
• InChI: InChI=1S/C14H11ClFN3O/c15-10-3-1-2-7(13(10)16)9-6-12(20)19-14-8(9)4-5-11(17)18-14/h1-5,9H,6H2,(H3,17,18,19,20)
• InChIKey: HLOCWLNOULRVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-4-(3-chloro-2-fluorophenyl)-1,2,3,4-tetrahydro-1,8-naphthyridin-2-one
• IUPAC Traditional name: 7-amino-4-(3-chloro-2-fluorophenyl)-3,4-dihydro-1H-1,8-naphthyridin-2-one
• Synonyms: 7-amino-4-(3-chloro-2-fluorophenyl)-3,4-dihydro-1,8-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.934058
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4815226
• LogD (pH = 7.4): 2.8198113
• Log P: 2.8265052
• Molar Refractivity: 77.0212 cm^3
• Polarizability: 27.780285 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.88
• LOG S: -3.79
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 1