8-fluoro-N-(2-oxoazepan-3-yl)quinoline-2-carboxamide

• ChemBase ID: 635262
• Molecular Formular: C16H16FN3O2
• Molecular Mass: 301.3155432
• Monoisotopic Mass: 301.12265499
• SMILES: n1c(C(=O)NC2C(=O)NCCCC2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H16FN3O2/c17-11-5-3-4-10-7-8-13(19-14(10)11)16(22)20-12-6-1-2-9-18-15(12)21/h3-5,7-8,12H,1-2,6,9H2,(H,18,21)(H,20,22)
• InChIKey: NWMPLPUVIGCUQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-N-(2-oxoazepan-3-yl)quinoline-2-carboxamide
• IUPAC Traditional name: 8-fluoro-N-(2-oxoazepan-3-yl)quinoline-2-carboxamide
• Synonyms: 8-fluoro-N-(2-oxo-3-azepanyl)-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.267289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6908083
• LogD (pH = 7.4): 1.6908077
• Log P: 1.6908083
• Molar Refractivity: 78.4896 cm^3
• Polarizability: 30.985128 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.27
• LOG S: -2.94
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 2