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

• ChemBase ID: 421056
• Molecular Formular: C20H17FN2O2S
• Molecular Mass: 368.4245832
• Monoisotopic Mass: 368.09947701
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(Cc1cscc1)Cc1occc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C20H17FN2O2S/c21-17-4-3-15-8-16(20(24)22-19(15)9-17)11-23(10-14-5-7-26-13-14)12-18-2-1-6-25-18/h1-9,13H,10-12H2,(H,22,24)
• InChIKey: QRBCTQIEDQBMQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096657
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9519464
• LogD (pH = 7.4): 3.5487952
• Log P: 3.853005
• Molar Refractivity: 102.0761 cm^3
• Polarizability: 37.574333 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -4.61
• Polar Surface Area: 49.24 Å^2
• Rotatable Bonds: 6