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

• ChemBase ID: 200433
• Molecular Formular: C27H25NO3
• Molecular Mass: 411.4923
• Monoisotopic Mass: 411.18344367
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)C)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C27H25NO3/c1-18-8-10-21(11-9-18)15-28-16-24-25(30-17-28)13-12-22-19(2)23(27(29)31-26(22)24)14-20-6-4-3-5-7-20/h3-13H,14-17H2,1-2H3
• InChIKey: AVESFHFBJQQCHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256343
• PubChem CID: 1757842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.9545665
• LogD (pH = 7.4): 6.016031
• Log P: 6.0168734
• Molar Refractivity: 122.3839 cm^3
• Polarizability: 47.35024 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds