5-ethyl-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase ID: 840459
• Molecular Formular: C22H24FN3O3
• Molecular Mass: 397.4426632
• Monoisotopic Mass: 397.18016986
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNC(=O)c1oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C22H24FN3O3/c1-2-19-16(13-26-7-3-4-8-26)10-20(29-19)22(28)24-12-15-9-14-5-6-17(23)11-18(14)25-21(15)27/h5-6,9-11H,2-4,7-8,12-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: CUTSFEYDWTXUDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: 5-ethyl-N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• Synonyms: 5-ethyl-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.065481
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.032519877
• LogD (pH = 7.4): 1.7405471
• Log P: 2.5502875
• Molar Refractivity: 111.5475 cm^3
• Polarizability: 40.593304 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -4.16
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 6