N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 512306
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)C)C)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C24H24N4O3/c1-17-8-9-21(10-18(17)2)30-16-22-11-23(27-31-22)24(29)25-12-20-13-26-28(15-20)14-19-6-4-3-5-7-19/h3-11,13,15H,12,14,16H2,1-2H3,(H,25,29)
• InChIKey: FWTSOMRWGIXJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.063586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.188342
• LogD (pH = 7.4): 4.1884007
• Log P: 4.18841
• Molar Refractivity: 130.2674 cm^3
• Polarizability: 44.389484 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.13
• LOG S: -6.97
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8