N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 725063
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H19N3O3/c1-11-13(12(2)24-21-11)7-5-9-19-18(23)15-10-17(22)20-16-8-4-3-6-14(15)16/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: KHZHYTVWYXQOQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3629465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6580882
• LogD (pH = 7.4): 1.6581417
• Log P: 1.6581429
• Molar Refractivity: 93.1491 cm^3
• Polarizability: 33.83862 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.48
• LOG S: -2.84
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 5