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

• ChemBase ID: 631008
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)c1cc(C)nc2c1cc(C)cc2
• InChI: InChI=1S/C18H22N2O3/c1-4-23-17-10-22-9-16(17)20-18(21)14-8-12(3)19-15-6-5-11(2)7-13(14)15/h5-8,16-17H,4,9-10H2,1-3H3,(H,20,21)/t16-,17-/m0/s1
• InChIKey: JGDPRUUNBKLZTD-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.241236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0554008
• LogD (pH = 7.4): 2.060805
• Log P: 2.0608745
• Molar Refractivity: 87.7941 cm^3
• Polarizability: 35.008003 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: 1.84
• LOG S: -3.06
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4