9-[(3-methoxyphenyl)methyl]-3-phenyl-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one

• ChemBase ID: 219107
• Molecular Formular: C25H21NO4
• Molecular Mass: 399.43854
• Monoisotopic Mass: 399.14705816
• SMILES: c1(c(=O)c2c(c3c(OCN(C3)Cc3cc(OC)ccc3)cc2)oc1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CN1COc2c(C1)c1occ(c(=O)c1cc2)c1ccccc1
• InChI: InChI=1S/C25H21NO4/c1-28-19-9-5-6-17(12-19)13-26-14-21-23(30-16-26)11-10-20-24(27)22(15-29-25(20)21)18-7-3-2-4-8-18/h2-12,15H,13-14,16H2,1H3
• InChIKey: UDIXEWUVNGKGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275017
• PubChem CID: 16409025

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.6234426
• LogD (pH = 7.4): 4.626631
• Log P: 4.626672
• Molar Refractivity: 114.6624 cm^3
• Polarizability: 44.37377 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds