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

• ChemBase ID: 199394
• Molecular Formular: C17H15NO4
• Molecular Mass: 297.3053
• Monoisotopic Mass: 297.10010797
• SMILES: c12c3c(OCN(C3)Cc3occc3)ccc1c(cc(=O)o2)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)Cc1ccco1
• InChI: InChI=1S/C17H15NO4/c1-11-7-16(19)22-17-13(11)4-5-15-14(17)9-18(10-21-15)8-12-3-2-6-20-12/h2-7H,8-10H2,1H3
• InChIKey: BAXXPLSJLORKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255304
• PubChem CID: 908096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5701482
• LogD (pH = 7.4): 2.5895228
• Log P: 2.5897756
• Molar Refractivity: 80.6805 cm^3
• Polarizability: 30.997877 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