2-(benzyloxy)-N-{[4-(hydroxymethyl)oxan-4-yl]methyl}-N-methylacetamide

• ChemBase ID: 513600
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C(=O)(N(CC1(CO)CCOCC1)C)COCc1ccccc1
• Canonical SMILES: OCC1(CCOCC1)CN(C(=O)COCc1ccccc1)C
• InChI: InChI=1S/C17H25NO4/c1-18(13-17(14-19)7-9-21-10-8-17)16(20)12-22-11-15-5-3-2-4-6-15/h2-6,19H,7-14H2,1H3
• InChIKey: JYDJYUBNPATOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.062597
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.48643193
• LogD (pH = 7.4): 0.4864319
• Log P: 0.48643193
• Molar Refractivity: 84.7916 cm^3
• Polarizability: 33.074158 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.22
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 7