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

• ChemBase ID: 204383
• Molecular Formular: C27H25NO3
• Molecular Mass: 411.4923
• Monoisotopic Mass: 411.18344367
• SMILES: c12c3c(OCN(C3)CCc3ccccc3)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: O=c1oc2c3CN(CCc4ccccc4)COc3ccc2c(c1Cc1ccccc1)C
• InChI: InChI=1S/C27H25NO3/c1-19-22-12-13-25-24(17-28(18-30-25)15-14-20-8-4-2-5-9-20)26(22)31-27(29)23(19)16-21-10-6-3-7-11-21/h2-13H,14-18H2,1H3
• InChIKey: MWQLEUCPOMIMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260293
• PubChem CID: 1768577

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.4762044
• LogD (pH = 7.4): 5.7863016
• Log P: 5.7921133
• Molar Refractivity: 122.0977 cm^3
• Polarizability: 47.3534 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds