7-fluoro-3-({[(2-methoxyphenyl)methyl]amino}methyl)-1-(oxolan-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 654834
• Molecular Formular: C23H25FN2O3
• Molecular Mass: 396.4546032
• Monoisotopic Mass: 396.18492089
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCc1c(OC)cccc1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CNCc1cc2ccc(cc2n(c1=O)CC1CCCO1)F
• InChI: InChI=1S/C23H25FN2O3/c1-28-22-7-3-2-5-17(22)13-25-14-18-11-16-8-9-19(24)12-21(16)26(23(18)27)15-20-6-4-10-29-20/h2-3,5,7-9,11-12,20,25H,4,6,10,13-15H2,1H3
• InChIKey: NCPAMWZZNQAPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-({[(2-methoxyphenyl)methyl]amino}methyl)-1-(oxolan-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-({[(2-methoxyphenyl)methyl]amino}methyl)-1-(oxolan-2-ylmethyl)quinolin-2-one
• Synonyms: 7-fluoro-3-{[(2-methoxybenzyl)amino]methyl}-1-(tetrahydro-2-furanylmethyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7433097
• LogD (pH = 7.4): 2.4594464
• Log P: 3.0297792
• Molar Refractivity: 110.5059 cm^3
• Polarizability: 42.29499 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -4.24
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6