5-[2-(methylsulfanyl)phenoxymethyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 525849
• Molecular Formular: C21H22N2O3S
• Molecular Mass: 382.47598
• Monoisotopic Mass: 382.13511357
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C21H22N2O3S/c1-27-20-12-6-5-11-19(20)25-15-17-14-18(23-26-17)21(24)22-13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,14H,7,10,13,15H2,1H3,(H,22,24)
• InChIKey: XCSXYTZTRZGTBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(methylsulfanyl)phenoxymethyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-[2-(methylsulfanyl)phenoxymethyl]-N-(3-phenylpropyl)-1,2-oxazole-3-carboxamide
• Synonyms: 5-{[2-(methylthio)phenoxy]methyl}-N-(3-phenylpropyl)-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.180381
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.370681
• LogD (pH = 7.4): 4.3706746
• Log P: 4.370681
• Molar Refractivity: 108.7839 cm^3
• Polarizability: 41.26936 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.0
• LOG S: -6.49
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 8