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

• ChemBase ID: 501947
• Molecular Formular: C19H19FN4OS
• Molecular Mass: 370.4437632
• Monoisotopic Mass: 370.12636047
• SMILES: C(=O)(Nc1c(SCc2c(F)cccc2)cccc1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)Nc1ccccc1SCc1ccccc1F
• InChI: InChI=1S/C19H19FN4OS/c20-15-6-2-1-5-13(15)11-26-18-8-4-3-7-17(18)24-19(25)16(21)9-14-10-22-12-23-14/h1-8,10,12,16H,9,11,21H2,(H,22,23)(H,24,25)/t16-/m0/s1
• InChIKey: IRVNVEKIAJYCRB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.366056
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.13280949
• LogD (pH = 7.4): 2.2397435
• Log P: 2.8148847
• Molar Refractivity: 103.4077 cm^3
• Polarizability: 39.118927 Å^3
• Polar Surface Area: 83.8 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: 1.65
• LOG S: -3.31
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 7