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

• ChemBase ID: 207359
• Molecular Formular: C33H29NO3
• Molecular Mass: 487.58826
• Monoisotopic Mass: 487.21474379
• SMILES: c12c3c(OCN(C3)CC(c3ccccc3)c3ccccc3)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: O=c1oc2c3CN(COc3ccc2c(c1Cc1ccccc1)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C33H29NO3/c1-23-27-17-18-31-30(32(27)37-33(35)28(23)19-24-11-5-2-6-12-24)21-34(22-36-31)20-29(25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-18,29H,19-22H2,1H3
• InChIKey: LFAIXIPNDAFXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263269
• PubChem CID: 1779503

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.466976
• LogD (pH = 7.4): 7.2609115
• Log P: 7.2908897
• Molar Refractivity: 146.6643 cm^3
• Polarizability: 56.977127 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds