N-{[4-(furan-2-amido)phenyl]methyl}-1H-imidazole-1-carboxamide

• ChemBase ID: 257458
• Molecular Formular: C16H14N4O3
• Molecular Mass: 310.30736
• Monoisotopic Mass: 310.10659033
• SMILES: n1(C(=O)NCc2ccc(NC(=O)c3occc3)cc2)cncc1
• Canonical SMILES: O=C(n1ccnc1)NCc1ccc(cc1)NC(=O)c1ccco1
• InChI: InChI=1S/C16H14N4O3/c21-15(14-2-1-9-23-14)19-13-5-3-12(4-6-13)10-18-16(22)20-8-7-17-11-20/h1-9,11H,10H2,(H,18,22)(H,19,21)
• InChIKey: XVAKLCPCYVDASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(furan-2-amido)phenyl]methyl}-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-{[4-(furan-2-amido)phenyl]methyl}imidazole-1-carboxamide
• Synonyms: N-[4-(2-furoylamino)benzyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11505442
• PubChem SID: 164313368
• PubChem CID: 39870080

CALCULATED PROPERTIES

• Acid pKa: 10.523701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9407383
• LogD (pH = 7.4): 0.9410025
• Log P: 0.94132
• Molar Refractivity: 84.3935 cm^3
• Polarizability: 31.121346 Å^3
• Polar Surface Area: 89.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.091

Product Information

• Purity: 95%