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

• ChemBase ID: 604824
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(CNC(=O)c1noc(c1)CN(Cc1ccccc1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-13(17(23)19-2)10-20-18(24)16-9-15(25-21-16)12-22(3)11-14-7-5-4-6-8-14/h4-9,13H,10-12H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: JKLATSVYTMRPJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.206653
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.50597894
• LogD (pH = 7.4): 0.8958742
• Log P: 1.0585446
• Molar Refractivity: 96.2133 cm^3
• Polarizability: 36.229755 Å^3
• Polar Surface Area: 87.47 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: -0.26
• LOG S: -2.8
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 8