N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,6-dimethylquinoline-3-carboxamide

• ChemBase ID: 433239
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(C(=O)N[C@@H]2[C@H](COC2)OCC)c(nc2c(c1)cc(cc2)C)C
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc2cc(C)ccc2nc1C
• InChI: InChI=1S/C18H22N2O3/c1-4-23-17-10-22-9-16(17)20-18(21)14-8-13-7-11(2)5-6-15(13)19-12(14)3/h5-8,16-17H,4,9-10H2,1-3H3,(H,20,21)/t16-,17-/m0/s1
• InChIKey: GUVIMWHYDWXTDN-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,6-dimethylquinoline-3-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-2,6-dimethylquinoline-3-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-2,6-dimethylquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0452325
• LogD (pH = 7.4): 2.060674
• Log P: 2.0608745
• Molar Refractivity: 87.7941 cm^3
• Polarizability: 35.006382 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.02
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4