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

• ChemBase ID: 204659
• Molecular Formular: C28H27NO3
• Molecular Mass: 425.51888
• Monoisotopic Mass: 425.19909373
• SMILES: c12c3c(OCN(C3)CC(c3ccccc3)C)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C28H27NO3/c1-19(22-11-7-4-8-12-22)16-29-17-25-26(31-18-29)14-13-23-20(2)24(28(30)32-27(23)25)15-21-9-5-3-6-10-21/h3-14,19H,15-18H2,1-2H3
• InChIKey: NWABIRLEKXCORB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260569
• PubChem CID: 3801730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.6591344
• LogD (pH = 7.4): 6.1454935
• Log P: 6.157086
• Molar Refractivity: 126.5693 cm^3
• Polarizability: 49.197975 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