5-{[benzyl(methyl)amino]methyl}-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 509300
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1oc(cc1)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C19H21N3O3/c1-14-8-9-16(24-14)11-20-19(23)18-10-17(25-21-18)13-22(2)12-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H,20,23)
• InChIKey: MGYCVNPRWDVDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[benzyl(methyl)amino]methyl}-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-{[benzyl(methyl)amino]methyl}-N-[(5-methylfuran-2-yl)methyl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[benzyl(methyl)amino]methyl}-N-[(5-methyl-2-furyl)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.033375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80372685
• LogD (pH = 7.4): 2.205482
• Log P: 2.36811
• Molar Refractivity: 96.2891 cm^3
• Polarizability: 35.866196 Å^3
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.89
• LOG S: -3.54
• Polar Surface Area: 71.51 Å^2
• Rotatable Bonds: 7