2-chloro-N-({3-[(furan-2-ylmethoxy)methyl]phenyl}methyl)acetamide

• ChemBase ID: 260625
• Molecular Formular: C15H16ClNO3
• Molecular Mass: 293.74544
• Monoisotopic Mass: 293.08187106
• SMILES: C(=O)(NCc1cc(COCc2occc2)ccc1)CCl
• Canonical SMILES: ClCC(=O)NCc1cccc(c1)COCc1ccco1
• InChI: InChI=1S/C15H16ClNO3/c16-8-15(18)17-9-12-3-1-4-13(7-12)10-19-11-14-5-2-6-20-14/h1-7H,8-11H2,(H,17,18)
• InChIKey: KBCKFDVLUJTTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-({3-[(furan-2-ylmethoxy)methyl]phenyl}methyl)acetamide
• IUPAC Traditional name: 2-chloro-N-({3-[(furan-2-ylmethoxy)methyl]phenyl}methyl)acetamide
• Synonyms: 2-chloro-N-({3-[(furan-2-ylmethoxy)methyl]phenyl}methyl)acetamide

Database IDs

• MDL Number: MFCD18838636
• PubChem SID: 164316535
• PubChem CID: 54592480

CALCULATED PROPERTIES

• Acid pKa: 12.50887
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1157012
• LogD (pH = 7.4): 2.115698
• Log P: 2.1157012
• Molar Refractivity: 77.299 cm^3
• Polarizability: 29.73274 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.895

Product Information

• Purity: 95%