7-benzyl-3-(4-ethoxyphenyl)-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 206932
• Molecular Formular: C28H27NO4
• Molecular Mass: 441.51828
• Monoisotopic Mass: 441.19400835
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C28H27NO4/c1-4-31-23-12-10-22(11-13-23)29-16-21-15-24-18(2)25(14-20-8-6-5-7-9-20)28(30)33-27(24)19(3)26(21)32-17-29/h5-13,15H,4,14,16-17H2,1-3H3
• InChIKey: DKDHVKHOGVCNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-benzyl-3-(4-ethoxyphenyl)-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 7-benzyl-3-(4-ethoxyphenyl)-6,10-dimethyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164262842
• PubChem CID: 1777605

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.382657
• LogD (pH = 7.4): 6.382657
• Log P: 6.382657
• Molar Refractivity: 129.4816 cm^3
• Polarizability: 49.46124 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds