2-[7-chloro-2-(furan-2-yl)-8-methylquinoline-4-carbonyl]-1,2-oxazolidin-4-ol

• ChemBase ID: 499121
• Molecular Formular: C18H15ClN2O4
• Molecular Mass: 358.7757
• Monoisotopic Mass: 358.07203465
• SMILES: N1(C(=O)c2c3c(nc(c2)c2occc2)c(c(cc3)Cl)C)OCC(C1)O
• Canonical SMILES: OC1CON(C1)C(=O)c1cc(nc2c1ccc(c2C)Cl)c1ccco1
• InChI: InChI=1S/C18H15ClN2O4/c1-10-14(19)5-4-12-13(18(23)21-8-11(22)9-25-21)7-15(20-17(10)12)16-3-2-6-24-16/h2-7,11,22H,8-9H2,1H3
• InChIKey: TXDUPOCBIDZZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[7-chloro-2-(furan-2-yl)-8-methylquinoline-4-carbonyl]-1,2-oxazolidin-4-ol
• IUPAC Traditional name: 2-[7-chloro-2-(furan-2-yl)-8-methylquinoline-4-carbonyl]-1,2-oxazolidin-4-ol
• Synonyms: 2-{[7-chloro-2-(2-furyl)-8-methyl-4-quinolinyl]carbonyl}-4-isoxazolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9889243
• LogD (pH = 7.4): 2.9889243
• Log P: 2.9889243
• Molar Refractivity: 91.1959 cm^3
• Polarizability: 37.34701 Å^3
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.08
• LOG S: -3.59
• Polar Surface Area: 75.8 Å^2
• Rotatable Bonds: 2