2-(4-methoxyphenyl)-3,4-dihydro-2H-1,3-benzoxazin-4-one

• ChemBase ID: 180802
• Molecular Formular: C15H13NO3
• Molecular Mass: 255.26862
• Monoisotopic Mass: 255.08954328
• SMILES: N1C(=O)c2c(OC1c1ccc(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(cc1)C1NC(=O)c2c(O1)cccc2
• InChI: InChI=1S/C15H13NO3/c1-18-11-8-6-10(7-9-11)15-16-14(17)12-4-2-3-5-13(12)19-15/h2-9,15H,1H3,(H,16,17)
• InChIKey: GFHIMHLLQNLTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-3,4-dihydro-2H-1,3-benzoxazin-4-one
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one

Database IDs

• PubChem SID: 164236712
• PubChem CID: 4527783

CALCULATED PROPERTIES

• Acid pKa: 13.591997
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6110458
• LogD (pH = 7.4): 2.6110456
• Log P: 2.6110458
• Molar Refractivity: 70.3407 cm^3
• Polarizability: 27.054453 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds