3-(2-bromoacetamido)-N-(oxolan-2-ylmethyl)benzamide

• ChemBase ID: 32353
• Molecular Formular: C14H17BrN2O3
• Molecular Mass: 341.20038
• Monoisotopic Mass: 340.04225441
• SMILES: C(=O)(NCC1OCCC1)c1cc(NC(=O)CBr)ccc1
• Canonical SMILES: BrCC(=O)Nc1cccc(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C14H17BrN2O3/c15-8-13(18)17-11-4-1-3-10(7-11)14(19)16-9-12-5-2-6-20-12/h1,3-4,7,12H,2,5-6,8-9H2,(H,16,19)(H,17,18)
• InChIKey: WVTUWBFXDJJNDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetamido)-N-(oxolan-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-(2-bromoacetamido)-N-(oxolan-2-ylmethyl)benzamide
• Synonyms: 3-[(2-Bromoacetyl)amino]-N-(tetrahydro-2-furanylmethyl)benzamide

Database IDs

• MDL Number: MFCD12026631
• PubChem SID: 160995660
• PubChem CID: 46736674

CALCULATED PROPERTIES

• Acid pKa: 13.31291
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4267004
• LogD (pH = 7.4): 1.4267001
• Log P: 1.4267006
• Molar Refractivity: 80.8875 cm^3
• Polarizability: 30.025553 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false