2-chloro-N-(furan-2-ylmethyl)-N-[(phenylcarbamoyl)methyl]acetamide

• ChemBase ID: 251780
• Molecular Formular: C15H15ClN2O3
• Molecular Mass: 306.7442
• Monoisotopic Mass: 306.07712003
• SMILES: N(C(=O)CCl)(CC(=O)Nc1ccccc1)Cc1occc1
• Canonical SMILES: ClCC(=O)N(Cc1ccco1)CC(=O)Nc1ccccc1
• InChI: InChI=1S/C15H15ClN2O3/c16-9-15(20)18(10-13-7-4-8-21-13)11-14(19)17-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,17,19)
• InChIKey: FUGCVNJWHBWSQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(furan-2-ylmethyl)-N-[(phenylcarbamoyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-(furan-2-ylmethyl)-N-[(phenylcarbamoyl)methyl]acetamide
• Synonyms: N-(2-anilino-2-oxoethyl)-2-chloro-N-(2-furylmethyl)acetamide

Database IDs

• MDL Number: MFCD07692300
• PubChem SID: 164307690
• PubChem CID: 7131855

CALCULATED PROPERTIES

• Acid pKa: 13.476249
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6514126
• LogD (pH = 7.4): 1.6514122
• Log P: 1.6514126
• Molar Refractivity: 80.3779 cm^3
• Polarizability: 30.274448 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.133

Product Information

• Purity: 95%