4-fluoro-N-(2-{[2-(1H-imidazol-2-yl)phenyl]formamido}ethyl)benzamide

• ChemBase ID: 453565
• Molecular Formular: C19H17FN4O2
• Molecular Mass: 352.3622832
• Monoisotopic Mass: 352.13355402
• SMILES: c1(c2c(C(=O)NCCNC(=O)c3ccc(cc3)F)cccc2)ncc[nH]1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNC(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C19H17FN4O2/c20-14-7-5-13(6-8-14)18(25)23-11-12-24-19(26)16-4-2-1-3-15(16)17-21-9-10-22-17/h1-10H,11-12H2,(H,21,22)(H,23,25)(H,24,26)
• InChIKey: AMDOLSPXHOSRFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.353882
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4063791
• LogD (pH = 7.4): 1.9536153
• Log P: 1.9726015
• Molar Refractivity: 106.37 cm^3
• Polarizability: 36.027256 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.65
• LOG S: -3.18
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 6