N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide

• ChemBase ID: 550725
• Molecular Formular: C25H27ClN2O2S
• Molecular Mass: 455.01208
• Monoisotopic Mass: 454.14817679
• SMILES: n1c(c(CN(C(=O)CC)CC2OCCC2)cc2c1cc(SC)cc2)c1ccc(cc1)Cl
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CC)CC1CCCO1)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H27ClN2O2S/c1-3-24(29)28(16-21-5-4-12-30-21)15-19-13-18-8-11-22(31-2)14-23(18)27-25(19)17-6-9-20(26)10-7-17/h6-11,13-14,21H,3-5,12,15-16H2,1-2H3
• InChIKey: LKFLLFRVQMTOTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• IUPAC Traditional name: N-{[2-(4-chlorophenyl)-7-(methylsulfanyl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)propanamide
• Synonyms: N-{[2-(4-chlorophenyl)-7-(methylthio)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6817174
• LogD (pH = 7.4): 5.6836295
• Log P: 5.683654
• Molar Refractivity: 128.0027 cm^3
• Polarizability: 52.41382 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: 5.38
• LOG S: -5.86
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5