N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 733011
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C19H16N2O3/c22-16-9-11-5-1-2-6-12(11)18(16)21-19(24)14-10-17(23)20-15-8-4-3-7-13(14)15/h1-8,10,16,18,22H,9H2,(H,20,23)(H,21,24)/t16-,18+/m0/s1
• InChIKey: BDFCVOFVQBJTCG-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.969217
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6987565
• LogD (pH = 7.4): 1.6987556
• Log P: 1.6987567
• Molar Refractivity: 91.5522 cm^3
• Polarizability: 34.197987 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.13
• LOG S: -2.5
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2