N-{4-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]phenyl}acetamide

• ChemBase ID: 547072
• Molecular Formular: C17H17NO2
• Molecular Mass: 267.32238
• Monoisotopic Mass: 267.12592879
• SMILES: [C@@H]1([C@@H](c2c(C1)cccc2)c1ccc(NC(=O)C)cc1)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C17H17NO2/c1-11(19)18-14-8-6-12(7-9-14)17-15-5-3-2-4-13(15)10-16(17)20/h2-9,16-17,20H,10H2,1H3,(H,18,19)/t16-,17-/m1/s1
• InChIKey: UGVSDPCNIYQZQZ-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]phenyl}acetamide
• Synonyms: N-{4-[(1R*,2R*)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]phenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.222172
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3307
• LogD (pH = 7.4): 2.3307
• Log P: 2.3307
• Molar Refractivity: 80.0383 cm^3
• Polarizability: 30.055923 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.26
• LOG S: -3.08
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2