5-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-oxazol-3-amine

• ChemBase ID: 525947
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: n1c(occ1CNc1noc(c1)C)c1ccccc1
• Canonical SMILES: Cc1onc(c1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C14H13N3O2/c1-10-7-13(17-19-10)15-8-12-9-18-14(16-12)11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,15,17)
• InChIKey: KOOLONPQNOJYRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-oxazol-3-amine
• IUPAC Traditional name: 5-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1,2-oxazol-3-amine
• Synonyms: 5-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-isoxazolamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 64.09 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.06
• LOG S: -2.82

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.7329645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.376946
• LogD (pH = 7.4): 2.3771918
• Log P: 2.377195
• Molar Refractivity: 83.0584 cm^3
• Polarizability: 26.895899 Å^3
• Polar Surface Area: 64.09 Å^2