N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}furan-3-carboxamide

• ChemBase ID: 859566
• Molecular Formular: C27H28N2O3S
• Molecular Mass: 460.58782
• Monoisotopic Mass: 460.18206377
• SMILES: n1c(c(CN(C(=O)c2cocc2)CCCOC)cc2c1cc(SC)cc2)c1cc(ccc1)C
• Canonical SMILES: COCCCN(C(=O)c1cocc1)Cc1cc2ccc(cc2nc1c1cccc(c1)C)SC
• InChI: InChI=1S/C27H28N2O3S/c1-19-6-4-7-21(14-19)26-23(15-20-8-9-24(33-3)16-25(20)28-26)17-29(11-5-12-31-2)27(30)22-10-13-32-18-22/h4,6-10,13-16,18H,5,11-12,17H2,1-3H3
• InChIKey: SFHFRZHHZSHAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}furan-3-carboxamide
• IUPAC Traditional name: N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}furan-3-carboxamide
• Synonyms: N-(3-methoxypropyl)-N-{[2-(3-methylphenyl)-7-(methylthio)-3-quinolinyl]methyl}-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.479351
• LogD (pH = 7.4): 5.481285
• Log P: 5.48131
• Molar Refractivity: 134.4503 cm^3
• Polarizability: 53.778057 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.16
• LOG S: -4.93
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 7