3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 224414
• Molecular Formular: C16H15NO4
• Molecular Mass: 285.2946
• Monoisotopic Mass: 285.10010797
• SMILES: n1(c(=O)oc2c1cccc2)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H15NO4/c1-19-14-8-7-11(9-15(14)20-2)10-17-12-5-3-4-6-13(12)21-16(17)18/h3-9H,10H2,1-2H3
• InChIKey: QGXPNAZTHATIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-dimethoxyphenyl)methyl]-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-[(3,4-dimethoxyphenyl)methyl]-1,3-benzoxazol-2-one

Database IDs

• PubChem SID: 164280324
• PubChem CID: 752250

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6048234
• LogD (pH = 7.4): 2.6048234
• Log P: 2.6048234
• Molar Refractivity: 76.9191 cm^3
• Polarizability: 29.783998 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds