4,5-dimethyl-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2,3-dihydro-1,3-oxazol-2-one

• ChemBase ID: 745907
• Molecular Formular: C16H16N2O3
• Molecular Mass: 284.30984
• Monoisotopic Mass: 284.11609238
• SMILES: n1(c(=O)oc(c1C)C)Cc1cc(no1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(c1)Cn1c(=O)oc(c1C)C
• InChI: InChI=1S/C16H16N2O3/c1-10-4-6-13(7-5-10)15-8-14(21-17-15)9-18-11(2)12(3)20-16(18)19/h4-8H,9H2,1-3H3
• InChIKey: HYEWMSAYBDYMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-2,3-dihydro-1,3-oxazol-2-one
• IUPAC Traditional name: 4,5-dimethyl-3-{[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl}-1,3-oxazol-2-one
• Synonyms: 4,5-dimethyl-3-{[3-(4-methylphenyl)isoxazol-5-yl]methyl}-1,3-oxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1827564
• LogD (pH = 7.4): 3.182757
• Log P: 3.182757
• Molar Refractivity: 80.6672 cm^3
• Polarizability: 30.999197 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -3.53
• Polar Surface Area: 61.17 Å^2
• Rotatable Bonds: 3