4-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-2-methyl-1,4-oxazepane

• ChemBase ID: 734927
• Molecular Formular: C18H23N3OS
• Molecular Mass: 329.45972
• Monoisotopic Mass: 329.15618337
• SMILES: c1(ncc(CN2CC(OCCC2)C)cn1)SCc1ccccc1
• Canonical SMILES: CC1OCCCN(C1)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C18H23N3OS/c1-15-12-21(8-5-9-22-15)13-17-10-19-18(20-11-17)23-14-16-6-3-2-4-7-16/h2-4,6-7,10-11,15H,5,8-9,12-14H2,1H3
• InChIKey: UNJSLMWJQOAHPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-2-methyl-1,4-oxazepane
• IUPAC Traditional name: 4-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-2-methyl-1,4-oxazepane
• Synonyms: 4-{[2-(benzylthio)pyrimidin-5-yl]methyl}-2-methyl-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5939852
• LogD (pH = 7.4): 3.0081513
• Log P: 3.1768649
• Molar Refractivity: 96.9904 cm^3
• Polarizability: 37.43406 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.49
• LOG S: -3.58
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 5