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

• ChemBase ID: 344558
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: C(=O)(N(Cc1ccc(Oc2ccccc2)cc1)C)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: O=C([C@H](Cc1c[nH]cn1)N)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C20H22N4O2/c1-24(20(25)19(21)11-16-12-22-14-23-16)13-15-7-9-18(10-8-15)26-17-5-3-2-4-6-17/h2-10,12,14,19H,11,13,21H2,1H3,(H,22,23)/t19-/m0/s1
• InChIKey: GNWPWOXLWQKYEE-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]propanamide
• IUPAC Traditional name: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]propanamide
• Synonyms: N-methyl-N-(4-phenoxybenzyl)-L-histidinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.83120644
• LogD (pH = 7.4): 1.276416
• Log P: 1.8541383
• Molar Refractivity: 99.9623 cm^3
• Polarizability: 39.003147 Å^3
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -3.62
• Polar Surface Area: 84.24 Å^2
• Rotatable Bonds: 7