3-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-7-fluoro-1-[(3-methoxyphenyl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 342381
• Molecular Formular: C30H32FN3O3
• Molecular Mass: 501.5917832
• Monoisotopic Mass: 501.24277012
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CN1CCN(c2c(OCC)cccc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)Cc1cccc(c1)OC)F
• InChI: InChI=1S/C30H32FN3O3/c1-3-37-29-10-5-4-9-27(29)33-15-13-32(14-16-33)21-24-18-23-11-12-25(31)19-28(23)34(30(24)35)20-22-7-6-8-26(17-22)36-2/h4-12,17-19H,3,13-16,20-21H2,1-2H3
• InChIKey: FBKVOOKQTDRQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-7-fluoro-1-[(3-methoxyphenyl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[4-(2-ethoxyphenyl)piperazin-1-yl]methyl}-7-fluoro-1-[(3-methoxyphenyl)methyl]quinolin-2-one
• Synonyms: 3-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-7-fluoro-1-(3-methoxybenzyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 4.73
• LOG S: -5.19

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0589666
• LogD (pH = 7.4): 4.642005
• Log P: 4.9316144
• Molar Refractivity: 145.3063 cm^3
• Polarizability: 54.84942 Å^3
• Polar Surface Area: 45.25 Å^2