4-(2-bromoacetamido)-N-(furan-2-ylmethyl)benzamide

• ChemBase ID: 32408
• Molecular Formular: C14H13BrN2O3
• Molecular Mass: 337.16862
• Monoisotopic Mass: 336.01095429
• SMILES: C(=O)(NCc1occc1)c1ccc(NC(=O)CBr)cc1
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)C(=O)NCc1ccco1
• InChI: InChI=1S/C14H13BrN2O3/c15-8-13(18)17-11-5-3-10(4-6-11)14(19)16-9-12-2-1-7-20-12/h1-7H,8-9H2,(H,16,19)(H,17,18)
• InChIKey: NUSGBTPGBCPXLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoacetamido)-N-(furan-2-ylmethyl)benzamide
• IUPAC Traditional name: 4-(2-bromoacetamido)-N-(furan-2-ylmethyl)benzamide
• Synonyms: 4-[(2-Bromoacetyl)amino]-N-(2-furylmethyl)-benzamide

Database IDs

• MDL Number: MFCD12026678
• PubChem SID: 160995715
• PubChem CID: 46736724

CALCULATED PROPERTIES

• Acid pKa: 13.126921
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7928313
• LogD (pH = 7.4): 1.7928306
• Log P: 1.7928314
• Molar Refractivity: 79.6363 cm^3
• Polarizability: 29.161547 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false