N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}thiolan-3-amine

• ChemBase ID: 744973
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: c1(cc(no1)CNC1CCSC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNC1CSCC1
• InChI: InChI=1S/C15H18N2O2S/c1-18-14-4-2-11(3-5-14)15-8-13(17-19-15)9-16-12-6-7-20-10-12/h2-5,8,12,16H,6-7,9-10H2,1H3
• InChIKey: UAYQQTLXWLUOMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}thiolan-3-amine
• IUPAC Traditional name: N-{[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl}thiolan-3-amine
• Synonyms: N-{[5-(4-methoxyphenyl)isoxazol-3-yl]methyl}tetrahydrothiophen-3-amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 81.4444 cm^3
• Polarizability: 32.850605 Å^3
• Polar Surface Area: 47.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40177974
• LogD (pH = 7.4): 1.330773
• Log P: 2.02396

供应商提供(Chembridge)

• Polar Surface Area: 47.29 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -2.26