3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)formamido]propanamide

• ChemBase ID: 331951
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCC(=O)N
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCCC(=O)N
• InChI: InChI=1S/C16H20N4O3/c1-20(10-12-5-3-2-4-6-12)11-13-9-14(19-23-13)16(22)18-8-7-15(17)21/h2-6,9H,7-8,10-11H2,1H3,(H2,17,21)(H,18,22)
• InChIKey: LZVCCOKJQNFMPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)formamido]propanamide
• IUPAC Traditional name: 3-[(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)formamido]propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-5-{[benzyl(methyl)amino]methyl}isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.210387
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.272646
• LogD (pH = 7.4): 0.12921044
• Log P: 0.29188234
• Molar Refractivity: 86.7421 cm^3
• Polarizability: 32.55936 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.79
• LOG S: -2.14
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 8