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

• ChemBase ID: 822433
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: C1(c2c(CC1)cccc2)CC(=O)NCc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)CNC(=O)CC1CCc2c1cccc2
• InChI: InChI=1S/C19H21NO2/c21-13-15-7-5-14(6-8-15)12-20-19(22)11-17-10-9-16-3-1-2-4-18(16)17/h1-8,17,21H,9-13H2,(H,20,22)
• InChIKey: MVZMSGPWMAIXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.927364
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.766134
• LogD (pH = 7.4): 2.766134
• Log P: 2.7661343
• Molar Refractivity: 87.9016 cm^3
• Polarizability: 33.83276 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.25
• LOG S: -3.28
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5