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

• ChemBase ID: 506199
• Molecular Formular: C20H26N2O2S
• Molecular Mass: 358.49764
• Monoisotopic Mass: 358.17149908
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)NC(C1CCSCC1)CO
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)c1cc(C)nc2c1cc(CC)cc2
• InChI: InChI=1S/C20H26N2O2S/c1-3-14-4-5-18-16(11-14)17(10-13(2)21-18)20(24)22-19(12-23)15-6-8-25-9-7-15/h4-5,10-11,15,19,23H,3,6-9,12H2,1-2H3,(H,22,24)
• InChIKey: YYEVRDFFACMGEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.867879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.972134
• LogD (pH = 7.4): 2.977435
• Log P: 2.977503
• Molar Refractivity: 103.4217 cm^3
• Polarizability: 40.997303 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -4.49
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 5