2-[4-(benzyloxy)-3-methoxyphenyl]-N-[(1S)-1-phenylethyl]acetamide

• ChemBase ID: 161800
• Molecular Formular: C24H25NO3
• Molecular Mass: 375.4602
• Monoisotopic Mass: 375.18344367
• SMILES: c1(c(cc(cc1)CC(=O)N[C@H](c1ccccc1)C)OC)OCc1ccccc1
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CC(=O)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C24H25NO3/c1-18(21-11-7-4-8-12-21)25-24(26)16-20-13-14-22(23(15-20)27-2)28-17-19-9-5-3-6-10-19/h3-15,18H,16-17H2,1-2H3,(H,25,26)/t18-/m0/s1
• InChIKey: YHOQRDYKTVTNKJ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)-3-methoxyphenyl]-N-[(1S)-1-phenylethyl]acetamide
• IUPAC Traditional name: 2-[4-(benzyloxy)-3-methoxyphenyl]-N-[(1S)-1-phenylethyl]acetamide
• Synonyms: (S)-3-Methoxy-N-(1-phenylethyl)-4-(phenylmethoxy)benzeneacetamide; (S)-4-Benzyloxy-3-methoxy-N-(1-phenylethyl)benzeneacetamide

Database IDs

• CAS Number: 192190-36-6
• PubChem SID: 162255935
• PubChem CID: 10883307

CALCULATED PROPERTIES

• Acid pKa: 15.1130085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.577906
• LogD (pH = 7.4): 4.577906
• Log P: 4.577906
• Molar Refractivity: 110.6549 cm^3
• Polarizability: 43.135723 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Light Green Oil