3-(benzyloxy)-1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine

• ChemBase ID: 837095
• Molecular Formular: C24H26N2O4S
• Molecular Mass: 438.53924
• Monoisotopic Mass: 438.16132832
• SMILES: c1(C(=O)N2CC(OCc3ccccc3)CCC2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CCCC(C1)OCc1ccccc1
• InChI: InChI=1S/C24H26N2O4S/c1-31-23-12-6-5-11-22(23)29-17-20-14-21(25-30-20)24(27)26-13-7-10-19(15-26)28-16-18-8-3-2-4-9-18/h2-6,8-9,11-12,14,19H,7,10,13,15-17H2,1H3
• InChIKey: FDFFEDMRUDFOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(benzyloxy)-1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• IUPAC Traditional name: 3-(benzyloxy)-1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}piperidine
• Synonyms: 3-(benzyloxy)-1-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.279716
• LogD (pH = 7.4): 4.279716
• Log P: 4.279716
• Molar Refractivity: 122.5793 cm^3
• Polarizability: 46.76025 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.72
• LOG S: -6.07
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 7