3-[({6,7-dimethoxy-1-[(4-methylphenyl)methyl]-2-oxo-1,2-dihydroquinolin-3-yl}methyl)amino]-1λ6-thiolane-1,1-dione

• ChemBase ID: 346749
• Molecular Formular: C24H28N2O5S
• Molecular Mass: 456.55452
• Monoisotopic Mass: 456.17189301
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNC1CS(=O)(=O)CC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc2cc(CNC3CCS(=O)(=O)C3)c(=O)n(c2cc1OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H28N2O5S/c1-16-4-6-17(7-5-16)14-26-21-12-23(31-3)22(30-2)11-18(21)10-19(24(26)27)13-25-20-8-9-32(28,29)15-20/h4-7,10-12,20,25H,8-9,13-15H2,1-3H3
• InChIKey: SXUBCMCDTQVSTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({6,7-dimethoxy-1-[(4-methylphenyl)methyl]-2-oxo-1,2-dihydroquinolin-3-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-[({6,7-dimethoxy-1-[(4-methylphenyl)methyl]-2-oxoquinolin-3-yl}methyl)amino]-1λ^6-thiolane-1,1-dione
• Synonyms: 3-{[(1,1-dioxidotetrahydro-3-thienyl)amino]methyl}-6,7-dimethoxy-1-(4-methylbenzyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.35613614
• LogD (pH = 7.4): 1.2622962
• Log P: 1.604322
• Molar Refractivity: 124.0902 cm^3
• Polarizability: 48.571476 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.33
• LOG S: -3.36
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5