2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-8-fluoroquinolin-4-ol

• ChemBase ID: 507860
• Molecular Formular: C16H17FN2O
• Molecular Mass: 272.3173832
• Monoisotopic Mass: 272.13249139
• SMILES: c12nc(cc(c1cccc2F)O)CN1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C16H17FN2O/c1-2-12-5-4-8-19(12)10-11-9-15(20)13-6-3-7-14(17)16(13)18-11/h3-7,9,12H,2,8,10H2,1H3,(H,18,20)
• InChIKey: IUOAODXLLAAHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-8-fluoroquinolin-4-ol
• IUPAC Traditional name: 2-[(2-ethyl-2,5-dihydropyrrol-1-yl)methyl]-8-fluoroquinolin-4-ol
• Synonyms: 2-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-8-fluoroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0058725
• LogD (pH = 7.4): 3.1921701
• Log P: 3.287694
• Molar Refractivity: 77.4895 cm^3
• Polarizability: 30.6485 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.41
• LOG S: -3.09
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3