3-[(4-ethylpiperazin-1-yl)methyl]-7-fluoro-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 834655
• Molecular Formular: C24H28FN3OS
• Molecular Mass: 425.5620232
• Monoisotopic Mass: 425.19371175
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCSc1ccccc1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cc2ccc(cc2n(c1=O)CCSc1ccccc1)F
• InChI: InChI=1S/C24H28FN3OS/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: ISVHMNLIEXHZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9078046
• LogD (pH = 7.4): 2.655567
• Log P: 3.8016164
• Molar Refractivity: 124.3199 cm^3
• Polarizability: 47.337944 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.92
• LOG S: -3.25
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 6