7-fluoro-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 336818
• Molecular Formular: C24H23FN2OS2
• Molecular Mass: 438.5806232
• Monoisotopic Mass: 438.12358359
• SMILES: c1(c(=O)n(c2c(c1)ccc(c2)F)CCSc1ccccc1)CN(Cc1cscc1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2n(c1=O)CCSc1ccccc1)F)Cc1cscc1
• InChI: InChI=1S/C24H23FN2OS2/c1-26(15-18-9-11-29-17-18)16-20-13-19-7-8-21(25)14-23(19)27(24(20)28)10-12-30-22-5-3-2-4-6-22/h2-9,11,13-14,17H,10,12,15-16H2,1H3
• InChIKey: CYEUUIDLCQDDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1-[2-(phenylsulfanyl)ethyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1-[2-(phenylsulfanyl)ethyl]quinolin-2-one
• Synonyms: 7-fluoro-3-{[methyl(3-thienylmethyl)amino]methyl}-1-[2-(phenylthio)ethyl]-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6380303
• LogD (pH = 7.4): 4.4018846
• Log P: 5.102604
• Molar Refractivity: 125.2396 cm^3
• Polarizability: 47.411793 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.93
• LOG S: -5.2
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 8