N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

• ChemBase ID: 605603
• Molecular Formular: C17H12FN5O2
• Molecular Mass: 337.3078832
• Monoisotopic Mass: 337.09750287
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)NCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CNC(=O)c1nc2ccccc2[nH]c1=O
• InChI: InChI=1S/C17H12FN5O2/c18-9-5-6-12-13(7-9)21-14(20-12)8-19-16(24)15-17(25)23-11-4-2-1-3-10(11)22-15/h1-7H,8H2,(H,19,24)(H,20,21)(H,23,25)
• InChIKey: ZLHJEUGNNBXMPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide
• IUPAC Traditional name: N-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-oxo-4H-quinoxaline-2-carboxamide
• Synonyms: N-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-3-oxo-3,4-dihydroquinoxaline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.730899
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7037095
• LogD (pH = 7.4): 1.8297979
• Log P: 1.8318826
• Molar Refractivity: 90.5349 cm^3
• Polarizability: 33.66945 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.74
• LOG S: -3.15
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 3