4-ethyl-9-(furan-2-ylmethyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 198547
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: c12c3c(OCN(C3)Cc3occc3)ccc1c(cc(=O)o2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccco1
• InChI: InChI=1S/C18H17NO4/c1-2-12-8-17(20)23-18-14(12)5-6-16-15(18)10-19(11-22-16)9-13-4-3-7-21-13/h3-8H,2,9-11H2,1H3
• InChIKey: OWKHDOBOPCKYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-9-(furan-2-ylmethyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 4-ethyl-9-(furan-2-ylmethyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164254457
• PubChem CID: 907759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0148053
• LogD (pH = 7.4): 3.0340927
• Log P: 3.0343442
• Molar Refractivity: 85.2815 cm^3
• Polarizability: 32.835587 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds