[1-(7-fluoro-2-methylquinoline-4-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol

• ChemBase ID: 856580
• Molecular Formular: C16H15FN2O2
• Molecular Mass: 286.3009032
• Monoisotopic Mass: 286.11175595
• SMILES: C(=O)(c1c2c(nc(c1)C)cc(cc2)F)N1C(C=CC1)CO
• Canonical SMILES: OCC1C=CCN1C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C16H15FN2O2/c1-10-7-14(13-5-4-11(17)8-15(13)18-10)16(21)19-6-2-3-12(19)9-20/h2-5,7-8,12,20H,6,9H2,1H3
• InChIKey: FNBBFEURKAVSCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(7-fluoro-2-methylquinoline-4-carbonyl)-2,5-dihydro-1H-pyrrol-2-yl]methanol
• IUPAC Traditional name: [1-(7-fluoro-2-methylquinoline-4-carbonyl)-2,5-dihydropyrrol-2-yl]methanol
• Synonyms: {1-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4272406
• LogD (pH = 7.4): 1.4283072
• Log P: 1.4283208
• Molar Refractivity: 77.9711 cm^3
• Polarizability: 30.052849 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.45
• LOG S: -1.67
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 2