7-fluoro-3-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 348689
• Molecular Formular: C20H20F2N2O2
• Molecular Mass: 358.3818064
• Monoisotopic Mass: 358.14928433
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(CCCOc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)OCCCN(Cc1cc2ccc(cc2[nH]c1=O)F)C
• InChI: InChI=1S/C20H20F2N2O2/c1-24(9-2-10-26-18-7-5-16(21)6-8-18)13-15-11-14-3-4-17(22)12-19(14)23-20(15)25/h3-8,11-12H,2,9-10,13H2,1H3,(H,23,25)
• InChIKey: ALCWJUJKXQIPOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-({[3-(4-fluorophenoxy)propyl](methyl)amino}methyl)-1H-quinolin-2-one
• Synonyms: 7-fluoro-3-{[[3-(4-fluorophenoxy)propyl](methyl)amino]methyl}quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096956
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44368446
• LogD (pH = 7.4): 2.1709313
• Log P: 3.4100814
• Molar Refractivity: 98.9882 cm^3
• Polarizability: 36.490505 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.63
• LOG S: -4.92
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 7