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

• ChemBase ID: 499700
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(C(=O)NC)CC
• Canonical SMILES: CCC(C(=O)NC)NC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C18H24N4O3/c1-4-15(17(23)19-2)20-18(24)16-10-14(25-21-16)12-22(3)11-13-8-6-5-7-9-13/h5-10,15H,4,11-12H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: PMBCPJHUORIQRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.288583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.19442841
• LogD (pH = 7.4): 1.2072483
• Log P: 1.3698323
• Molar Refractivity: 95.9573 cm^3
• Polarizability: 36.229744 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: 0.42
• LOG S: -2.07
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 8