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

• ChemBase ID: 199453
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: c12c3c(OCN(C3)Cc3occc3)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1C)C)Cc1ccco1
• InChI: InChI=1S/C18H17NO4/c1-11-12(2)18(20)23-17-14(11)5-6-16-15(17)9-19(10-22-16)8-13-4-3-7-21-13/h3-7H,8-10H2,1-2H3
• InChIKey: NPTQMCDIHUUWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255363
• PubChem CID: 908114

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.965857
• LogD (pH = 7.4): 2.9850755
• Log P: 2.985326
• Molar Refractivity: 85.0376 cm^3
• Polarizability: 32.83547 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds