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

• ChemBase ID: 205666
• Molecular Formular: C25H21NO5
• Molecular Mass: 415.43794
• Monoisotopic Mass: 415.14197278
• SMILES: c12c3CN(c4cc(c(cc4)OC)OC)COc3ccc1c(cc(=O)o2)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)N1COc2c(C1)c1oc(=O)cc(c1cc2)c1ccccc1
• InChI: InChI=1S/C25H21NO5/c1-28-22-10-8-17(12-23(22)29-2)26-14-20-21(30-15-26)11-9-18-19(13-24(27)31-25(18)20)16-6-4-3-5-7-16/h3-13H,14-15H2,1-2H3
• InChIKey: QUUJXBCXQWMYBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261576
• PubChem CID: 1774491

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.5146375
• LogD (pH = 7.4): 4.5146375
• Log P: 4.5146375
• Molar Refractivity: 126.3726 cm^3
• Polarizability: 44.675934 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds