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

• ChemBase ID: 637723
• Molecular Formular: C23H22N4O3S
• Molecular Mass: 434.51078
• Monoisotopic Mass: 434.14126158
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C23H22N4O3S/c1-31-22-10-6-5-9-21(22)29-16-19-11-20(26-30-19)23(28)24-12-18-13-25-27(15-18)14-17-7-3-2-4-8-17/h2-11,13,15H,12,14,16H2,1H3,(H,24,28)
• InChIKey: SZFBDGGUUSJEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 12.063584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7897162
• LogD (pH = 7.4): 3.7897751
• Log P: 3.7897842
• Molar Refractivity: 132.9439 cm^3
• Polarizability: 45.75434 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 1
• Log P: 3.38
• LOG S: -6.92