N-[(5-methylfuran-2-yl)methyl]-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide

• ChemBase ID: 259179
• Molecular Formular: C16H15N3O2S
• Molecular Mass: 313.3742
• Monoisotopic Mass: 313.08849774
• SMILES: n1(c(ncc1)S)c1cc(C(=O)NCc2oc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(o1)CNC(=O)c1cccc(c1)n1ccnc1S
• InChI: InChI=1S/C16H15N3O2S/c1-11-5-6-14(21-11)10-18-15(20)12-3-2-4-13(9-12)19-8-7-17-16(19)22/h2-9H,10H2,1H3,(H,17,22)(H,18,20)
• InChIKey: BJSCGNFLIVSNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-3-(2-sulfanylimidazol-1-yl)benzamide
• Synonyms: N-[(5-methylfuran-2-yl)methyl]-3-(2-sulfanyl-1H-imidazol-1-yl)benzamide

Database IDs

• MDL Number: MFCD11857974
• PubChem SID: 164315089
• PubChem CID: 39871009

CALCULATED PROPERTIES

• Acid pKa: 7.6257358
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7597495
• LogD (pH = 7.4): 1.6959289
• Log P: 1.8938
• Molar Refractivity: 97.6178 cm^3
• Polarizability: 33.37172 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.241

Product Information

• Purity: 95%