N-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propanamide

• ChemBase ID: 382454
• Molecular Formular: C21H22FN3OS
• Molecular Mass: 383.4822832
• Monoisotopic Mass: 383.14676156
• SMILES: n1(c(ncc1)CNC(=O)CCSCc1ccc(F)cc1)Cc1ccccc1
• Canonical SMILES: O=C(NCc1nccn1Cc1ccccc1)CCSCc1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3OS/c22-19-8-6-18(7-9-19)16-27-13-10-21(26)24-14-20-23-11-12-25(20)15-17-4-2-1-3-5-17/h1-9,11-12H,10,13-16H2,(H,24,26)
• InChIKey: OJCKSZHBKAVWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propanamide
• IUPAC Traditional name: N-[(1-benzylimidazol-2-yl)methyl]-3-{[(4-fluorophenyl)methyl]sulfanyl}propanamide
• Synonyms: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-3-[(4-fluorobenzyl)thio]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.064651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1272047
• LogD (pH = 7.4): 3.626851
• Log P: 3.642247
• Molar Refractivity: 107.7257 cm^3
• Polarizability: 41.216503 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.54
• LOG S: -5.02
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 9