6-methoxy-N-(1,2-oxazol-3-ylmethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 564796
• Molecular Formular: C15H15N3O4
• Molecular Mass: 301.2973
• Monoisotopic Mass: 301.10625598
• SMILES: c12C(C(=O)NCc3nocc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1nocc1
• InChI: InChI=1S/C15H15N3O4/c1-21-10-2-3-13-11(6-10)12(7-14(19)17-13)15(20)16-8-9-4-5-22-18-9/h2-6,12H,7-8H2,1H3,(H,16,20)(H,17,19)
• InChIKey: DHPVBIPHQWXKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-(1,2-oxazol-3-ylmethyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 6-methoxy-N-(1,2-oxazol-3-ylmethyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-(3-isoxazolylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.966026
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16891582
• LogD (pH = 7.4): 0.16891491
• Log P: 0.16891596
• Molar Refractivity: 79.1403 cm^3
• Polarizability: 29.383247 Å^3
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.66
• LOG S: -2.14
• Polar Surface Area: 93.46 Å^2
• Rotatable Bonds: 4