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

• ChemBase ID: 771484
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N([C@@H]1c2c(C[C@H]1O)cccc2)C(=O)C1CCOCC1
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)C1CCOCC1)cccc2
• InChI: InChI=1S/C15H19NO3/c17-13-9-11-3-1-2-4-12(11)14(13)16-15(18)10-5-7-19-8-6-10/h1-4,10,13-14,17H,5-9H2,(H,16,18)/t13-,14-/m1/s1
• InChIKey: FYNFSHJXQPQDHU-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]oxane-4-carboxamide
• Synonyms: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.250271
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8081871
• LogD (pH = 7.4): 0.8081867
• Log P: 0.8081873
• Molar Refractivity: 71.6682 cm^3
• Polarizability: 27.964481 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.97
• LOG S: -1.94
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 2