(2S)-2-amino-3-(1H-imidazol-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)propanamide

• ChemBase ID: 760649
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1c(noc1CN(C(=O)[C@H](Cc1nc[nH]c1)N)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)[C@H](Cc1c[nH]cn1)N)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-2-8-24(18(25)15(19)9-14-10-20-12-21-14)11-16-22-17(23-26-16)13-6-4-3-5-7-13/h2-7,10,12,15H,1,8-9,11,19H2,(H,20,21)/t15-/m0/s1
• InChIKey: MVGKSRMLUYZFOT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)propanamide
• IUPAC Traditional name: (2S)-2-amino-3-(1H-imidazol-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)propanamide
• Synonyms: (2S)-N-allyl-2-amino-3-(1H-imidazol-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.09211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3353925
• LogD (pH = 7.4): 0.8670456
• Log P: 1.4464283
• Molar Refractivity: 108.2384 cm^3
• Polarizability: 37.509857 Å^3
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.08
• LOG S: -3.15
• Polar Surface Area: 113.93 Å^2
• Rotatable Bonds: 8