N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 677936
• Molecular Formular: C19H21N3O2S
• Molecular Mass: 355.45394
• Monoisotopic Mass: 355.13544793
• SMILES: c1(nc(sc1)CCC)C(=O)NCCOc1c2nc(ccc2ccc1)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H21N3O2S/c1-3-5-17-22-15(12-25-17)19(23)20-10-11-24-16-7-4-6-14-9-8-13(2)21-18(14)16/h4,6-9,12H,3,5,10-11H2,1-2H3,(H,20,23)
• InChIKey: OGPGYJKVXHQSLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.58629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2895448
• LogD (pH = 7.4): 3.2933996
• Log P: 3.293449
• Molar Refractivity: 97.6031 cm^3
• Polarizability: 38.723537 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.26
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7