N-[2-hydroxy-1-(thian-4-yl)ethyl]-2,6-dimethylquinoline-4-carboxamide

• ChemBase ID: 688768
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)NC(C1CCSCC1)CO
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H24N2O2S/c1-12-3-4-17-15(9-12)16(10-13(2)20-17)19(23)21-18(11-22)14-5-7-24-8-6-14/h3-4,9-10,14,18,22H,5-8,11H2,1-2H3,(H,21,23)
• InChIKey: RNZLGYZLFIULLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-1-(thian-4-yl)ethyl]-2,6-dimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-1-(thian-4-yl)ethyl]-2,6-dimethylquinoline-4-carboxamide
• Synonyms: N-[2-hydroxy-1-(tetrahydro-2H-thiopyran-4-yl)ethyl]-2,6-dimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.527406
• LogD (pH = 7.4): 2.5328643
• Log P: 2.5329344
• Molar Refractivity: 98.8207 cm^3
• Polarizability: 39.15381 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.873979
• H Acceptors: 3
• H Donor: 2

供应商提供(Chembridge)

• Log P: 2.6
• LOG S: -3.93
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2