3-acetyl-N-({5-methyl-2-[3-(2-methylfuran-3-amido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 508705
• Molecular Formular: C23H21N5O5
• Molecular Mass: 447.44334
• Monoisotopic Mass: 447.1542688
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NCc1nc(oc1C)c1cc(NC(=O)c2c(occ2)C)ccc1
• Canonical SMILES: Cc1oc(nc1CNC(=O)c1[nH]nc(c1)C(=O)C)c1cccc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C23H21N5O5/c1-12(29)18-10-19(28-27-18)22(31)24-11-20-14(3)33-23(26-20)15-5-4-6-16(9-15)25-21(30)17-7-8-32-13(17)2/h4-10H,11H2,1-3H3,(H,24,31)(H,25,30)(H,27,28)
• InChIKey: UTXGAUOZSVWINC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-N-({5-methyl-2-[3-(2-methylfuran-3-amido)phenyl]-1,3-oxazol-4-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-acetyl-N-({5-methyl-2-[3-(2-methylfuran-3-amido)phenyl]-1,3-oxazol-4-yl}methyl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-acetyl-N-[(5-methyl-2-{3-[(2-methyl-3-furoyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.860768
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.617258
• LogD (pH = 7.4): 1.493675
• Log P: 1.6191047
• Molar Refractivity: 131.8765 cm^3
• Polarizability: 44.498642 Å^3
• Polar Surface Area: 143.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.94
• LOG S: -6.35
• Polar Surface Area: 143.12 Å^2
• Rotatable Bonds: 7