7-fluoro-3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one

• ChemBase ID: 474342
• Molecular Formular: C19H21FN4O
• Molecular Mass: 340.3946432
• Monoisotopic Mass: 340.16993953
• SMILES: c1(c2n(ccn2)CCC2N(CCC2)C)c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: CN1CCCC1CCn1ccnc1c1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C19H21FN4O/c1-23-8-2-3-15(23)6-9-24-10-7-21-18(24)16-11-13-4-5-14(20)12-17(13)22-19(16)25/h4-5,7,10-12,15H,2-3,6,8-9H2,1H3,(H,22,25)
• InChIKey: FRKFOAPSECBAQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazol-2-yl}-1H-quinolin-2-one
• Synonyms: 7-fluoro-3-{1-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-imidazol-2-yl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.569276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9822211
• LogD (pH = 7.4): 0.19330072
• Log P: 2.434852
• Molar Refractivity: 97.3721 cm^3
• Polarizability: 35.897953 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.63
• LOG S: -3.93
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 4