N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 766103
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: c1(C(=O)N([C@@H]2[C@@H](O)COC2)CC)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CCN(C(=O)c1cc(=O)[nH]c2c1cccc2)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C16H18N2O4/c1-2-18(13-8-22-9-14(13)19)16(21)11-7-15(20)17-12-6-4-3-5-10(11)12/h3-7,13-14,19H,2,8-9H2,1H3,(H,17,20)/t13-,14-/m0/s1
• InChIKey: DYBZSPQMFGICJA-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydro-3-furanyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.216066
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.29637787
• LogD (pH = 7.4): 0.29637805
• Log P: 0.2963787
• Molar Refractivity: 82.3498 cm^3
• Polarizability: 30.862837 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.21
• LOG S: -2.54
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 3