N-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-2-chloroacetamide

• ChemBase ID: 251665
• Molecular Formular: C17H18ClNO3
• Molecular Mass: 319.78272
• Monoisotopic Mass: 319.09752112
• SMILES: c1(c(OCc2ccccc2)ccc(c1)CNC(=O)CCl)OC
• Canonical SMILES: ClCC(=O)NCc1ccc(c(c1)OC)OCc1ccccc1
• InChI: InChI=1S/C17H18ClNO3/c1-21-16-9-14(11-19-17(20)10-18)7-8-15(16)22-12-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3,(H,19,20)
• InChIKey: JLPCKUCIMAMDHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-2-chloroacetamide
• IUPAC Traditional name: N-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-2-chloroacetamide
• Synonyms: N-[4-(benzyloxy)-3-methoxybenzyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD08261048
• PubChem SID: 164307575
• PubChem CID: 9533916

CALCULATED PROPERTIES

• Acid pKa: 12.738217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8643353
• LogD (pH = 7.4): 2.8643334
• Log P: 2.8643353
• Molar Refractivity: 86.2674 cm^3
• Polarizability: 33.510384 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.989

Product Information

• Purity: 95%