methyl (2S)-2-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)-N-methylformamido]propanoate

• ChemBase ID: 767266
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(C(=O)N([C@H](C(=O)OC)C)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: COC(=O)[C@@H](N(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C)C
• InChI: InChI=1S/C18H23N3O4/c1-13(18(23)24-4)21(3)17(22)16-10-15(25-19-16)12-20(2)11-14-8-6-5-7-9-14/h5-10,13H,11-12H2,1-4H3/t13-/m0/s1
• InChIKey: YKJBWHRWDYAPAM-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)-N-methylformamido]propanoate
• IUPAC Traditional name: methyl (2S)-2-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)-N-methylformamido]propanoate
• Synonyms: methyl (2S)-2-[[(5-{[benzyl(methyl)amino]methyl}isoxazol-3-yl)carbonyl](methyl)amino]propanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23678643
• LogD (pH = 7.4): 1.6378602
• Log P: 1.8001466
• Molar Refractivity: 94.3802 cm^3
• Polarizability: 35.7979 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.37
• LOG S: -2.04
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 8