2-(2,7,8-trimethylquinoline-4-carbonyl)-1,2-oxazolidin-4-ol

• ChemBase ID: 402249
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(c(cc3)C)C)OCC(C1)O
• Canonical SMILES: Cc1cc(C(=O)N2CC(CO2)O)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C16H18N2O3/c1-9-4-5-13-14(6-10(2)17-15(13)11(9)3)16(20)18-7-12(19)8-21-18/h4-6,12,19H,7-8H2,1-3H3
• InChIKey: QMRGWNSKTVTCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,7,8-trimethylquinoline-4-carbonyl)-1,2-oxazolidin-4-ol
• IUPAC Traditional name: 2-(2,7,8-trimethylquinoline-4-carbonyl)-1,2-oxazolidin-4-ol
• Synonyms: 2-[(2,7,8-trimethyl-4-quinolinyl)carbonyl]-4-isoxazolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9327247
• LogD (pH = 7.4): 1.9363029
• Log P: 1.9363489
• Molar Refractivity: 78.8687 cm^3
• Polarizability: 31.173233 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.25
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 1