7-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 404741
• Molecular Formular: C24H28ClN3O2
• Molecular Mass: 425.95102
• Monoisotopic Mass: 425.18700483
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)Cl)CCOc1ccccc1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)CCOc1ccccc1)Cl
• InChI: InChI=1S/C24H28ClN3O2/c1-2-26-10-12-27(13-11-26)18-20-16-19-8-9-21(25)17-23(19)28(24(20)29)14-15-30-22-6-4-3-5-7-22/h3-9,16-17H,2,10-15,18H2,1H3
• InChIKey: NWKBSOAHFYOTRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-1-(2-phenoxyethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-chloro-3-[(4-ethylpiperazin-1-yl)methyl]-1-(2-phenoxyethyl)quinolin-2-one
• Synonyms: 7-chloro-3-[(4-ethyl-1-piperazinyl)methyl]-1-(2-phenoxyethyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8391759
• LogD (pH = 7.4): 2.586112
• Log P: 3.736756
• Molar Refractivity: 122.4094 cm^3
• Polarizability: 47.183296 Å^3
• Polar Surface Area: 36.02 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 5.0
• LOG S: -2.66
• Polar Surface Area: 37.71 Å^2