2-(6-ethyl-2-methylquinoline-4-carbonyl)-1,2-oxazolidin-4-ol

• ChemBase ID: 363428
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: N1(C(=O)c2c3c(nc(c2)C)ccc(c3)CC)OCC(C1)O
• Canonical SMILES: Cc1cc(C(=O)N2CC(CO2)O)c2c(n1)ccc(c2)CC
• InChI: InChI=1S/C16H18N2O3/c1-3-11-4-5-15-13(7-11)14(6-10(2)17-15)16(20)18-8-12(19)9-21-18/h4-7,12,19H,3,8-9H2,1-2H3
• InChIKey: TXBPDLYESPMKMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-ethyl-2-methylquinoline-4-carbonyl)-1,2-oxazolidin-4-ol
• IUPAC Traditional name: 2-(6-ethyl-2-methylquinoline-4-carbonyl)-1,2-oxazolidin-4-ol
• Synonyms: 2-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-4-isoxazolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.865551
• LogD (pH = 7.4): 1.8674715
• Log P: 1.8674961
• Molar Refractivity: 78.4285 cm^3
• Polarizability: 31.249645 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.31
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2