(2S)-2-amino-3-(1H-imidazol-4-yl)-N-[2-(3-phenylpropoxy)phenyl]propanamide

• ChemBase ID: 683705
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: C(=O)(Nc1c(OCCCc2ccccc2)cccc1)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)Nc1ccccc1OCCCc1ccccc1
• InChI: InChI=1S/C21H24N4O2/c22-18(13-17-14-23-15-24-17)21(26)25-19-10-4-5-11-20(19)27-12-6-9-16-7-2-1-3-8-16/h1-5,7-8,10-11,14-15,18H,6,9,12-13,22H2,(H,23,24)(H,25,26)/t18-/m0/s1
• InChIKey: AQUBJSHJGVBOKC-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-[2-(3-phenylpropoxy)phenyl]propanamide
• IUPAC Traditional name: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-[2-(3-phenylpropoxy)phenyl]propanamide
• Synonyms: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-[2-(3-phenylpropoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.883111
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.041255184
• LogD (pH = 7.4): 2.1481175
• Log P: 2.7233021
• Molar Refractivity: 106.2024 cm^3
• Polarizability: 40.70516 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.54
• LOG S: -3.17
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 9