2-methoxy-4-(4-oxo-3,4-dihydro-2H-1,3-benzoxazin-2-yl)phenyl 2-methylpropanoate

• ChemBase ID: 207884
• Molecular Formular: C19H19NO5
• Molecular Mass: 341.35786
• Monoisotopic Mass: 341.12632271
• SMILES: N1C(=O)c2c(OC1c1cc(c(OC(=O)C(C)C)cc1)OC)cccc2
• Canonical SMILES: COc1cc(ccc1OC(=O)C(C)C)C1NC(=O)c2c(O1)cccc2
• InChI: InChI=1S/C19H19NO5/c1-11(2)19(22)25-15-9-8-12(10-16(15)23-3)18-20-17(21)13-6-4-5-7-14(13)24-18/h4-11,18H,1-3H3,(H,20,21)
• InChIKey: KSAOATKBDSXQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-(4-oxo-3,4-dihydro-2H-1,3-benzoxazin-2-yl)phenyl 2-methylpropanoate
• IUPAC Traditional name: 2-methoxy-4-(4-oxo-2,3-dihydro-1,3-benzoxazin-2-yl)phenyl 2-methylpropanoate

Database IDs

• PubChem SID: 164263794
• PubChem CID: 4833746

CALCULATED PROPERTIES

• Acid pKa: 13.558131
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.461829
• LogD (pH = 7.4): 3.4618287
• Log P: 3.461829
• Molar Refractivity: 90.6745 cm^3
• Polarizability: 35.1897 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds