N-[(4-methoxyphenyl)methyl]-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide

• ChemBase ID: 578348
• Molecular Formular: C25H24N2O2S2
• Molecular Mass: 448.60026
• Monoisotopic Mass: 448.12792002
• SMILES: n1c(c(CN(C(=O)C)Cc2ccc(cc2)OC)cc2c1cc(SC)cc2)c1sccc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C)Cc1cc2ccc(cc2nc1c1cccs1)SC
• InChI: InChI=1S/C25H24N2O2S2/c1-17(28)27(15-18-6-9-21(29-2)10-7-18)16-20-13-19-8-11-22(30-3)14-23(19)26-25(20)24-5-4-12-31-24/h4-14H,15-16H2,1-3H3
• InChIKey: FRRLVSHSVDPDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-N-{[7-(methylsulfanyl)-2-(thiophen-2-yl)quinolin-3-yl]methyl}acetamide
• Synonyms: N-(4-methoxybenzyl)-N-{[7-(methylthio)-2-(2-thienyl)-3-quinolinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.3042707
• LogD (pH = 7.4): 5.3044324
• Log P: 5.3044343
• Molar Refractivity: 128.282 cm^3
• Polarizability: 52.173027 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.59
• LOG S: -5.79
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5