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

• ChemBase ID: 746090
• Molecular Formular: C19H27NO3
• Molecular Mass: 317.42258
• Monoisotopic Mass: 317.19909373
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)CC1c2c(CC1)cccc2
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)CC1CCc2c1cccc2)C
• InChI: InChI=1S/C19H27NO3/c1-20(13-19(14-21)8-10-23-11-9-19)18(22)12-16-7-6-15-4-2-3-5-17(15)16/h2-5,16,21H,6-14H2,1H3
• InChIKey: RCOFHCPMUQHEGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• IUPAC Traditional name: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide
• Synonyms: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[4-(hydroxymethyl)tetrahydro-2H-pyran-4-yl]methyl}-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062606
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5517029
• LogD (pH = 7.4): 1.5517033
• Log P: 1.5517035
• Molar Refractivity: 90.8361 cm^3
• Polarizability: 35.250877 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.56
• LOG S: -2.85
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5