2-ethyl-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase ID: 488937
• Molecular Formular: C17H16FN3O3
• Molecular Mass: 329.3256432
• Monoisotopic Mass: 329.11756961
• SMILES: c1(c(nc(o1)CC)C)C(=O)NCc1c(=O)[nH]c2c(c1)ccc(c2)F
• Canonical SMILES: CCc1nc(c(o1)C(=O)NCc1cc2ccc(cc2[nH]c1=O)F)C
• InChI: InChI=1S/C17H16FN3O3/c1-3-14-20-9(2)15(24-14)17(23)19-8-11-6-10-4-5-12(18)7-13(10)21-16(11)22/h4-7H,3,8H2,1-2H3,(H,19,23)(H,21,22)
• InChIKey: MFFYGAITAHHQCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[(7-fluoro-2-oxo-1H-quinolin-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide
• Synonyms: 2-ethyl-N-[(7-fluoro-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-4-methyl-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.036406
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2376254
• LogD (pH = 7.4): 1.2376251
• Log P: 1.2376261
• Molar Refractivity: 87.6452 cm^3
• Polarizability: 31.544703 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.4
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 4