3-[(2-fluorophenyl)formamido]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide

• ChemBase ID: 353967
• Molecular Formular: C15H17FN4O2
• Molecular Mass: 304.3194832
• Monoisotopic Mass: 304.13355402
• SMILES: c1(C(=O)NCCC(=O)NCCc2nc[nH]c2)c(F)cccc1
• Canonical SMILES: O=C(NCCc1c[nH]cn1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C15H17FN4O2/c16-13-4-2-1-3-12(13)15(22)19-8-6-14(21)18-7-5-11-9-17-10-20-11/h1-4,9-10H,5-8H2,(H,17,20)(H,18,21)(H,19,22)
• InChIKey: RQSUTUTTYRJAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-fluorophenyl)formamido]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(2-fluorophenyl)formamido]-N-[2-(1H-imidazol-4-yl)ethyl]propanamide
• Synonyms: 2-fluoro-N-(3-{[2-(1H-imidazol-4-yl)ethyl]amino}-3-oxopropyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.865167
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.54261875
• LogD (pH = 7.4): 0.1944539
• Log P: 0.24648133
• Molar Refractivity: 79.497 cm^3
• Polarizability: 29.722298 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.1
• LOG S: -2.64
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7