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

• ChemBase ID: 200021
• Molecular Formular: C22H17NO4
• Molecular Mass: 359.37468
• Monoisotopic Mass: 359.11575803
• SMILES: c12c3c(OCN(C3)Cc3occc3)ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1)c1ccccc1)Cc1ccco1
• InChI: InChI=1S/C22H17NO4/c24-21-11-18(15-5-2-1-3-6-15)17-8-9-20-19(22(17)27-21)13-23(14-26-20)12-16-7-4-10-25-16/h1-11H,12-14H2
• InChIKey: UPOOTXAWPCGDEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255931
• PubChem CID: 1804756

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7046478
• LogD (pH = 7.4): 3.723336
• Log P: 3.7235794
• Molar Refractivity: 109.9512 cm^3
• Polarizability: 38.7299 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