3-(2,2-diphenylethyl)-10-methyl-6-propyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 207695
• Molecular Formular: C29H29NO3
• Molecular Mass: 439.54546
• Monoisotopic Mass: 439.21474379
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H29NO3/c1-3-10-23-16-27(31)33-29-20(2)28-24(15-25(23)29)17-30(19-32-28)18-26(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-16,26H,3,10,17-19H2,1-2H3
• InChIKey: RTMQDMIVTBPSHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263605
• PubChem CID: 1780613

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.70929
• LogD (pH = 7.4): 6.671612
• Log P: 6.7195253
• Molar Refractivity: 131.8544 cm^3
• Polarizability: 50.964863 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