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

• ChemBase ID: 206239
• Molecular Formular: C30H31NO3
• Molecular Mass: 453.57204
• Monoisotopic Mass: 453.23039386
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H31NO3/c1-3-4-11-24-17-28(32)34-30-21(2)29-25(16-26(24)30)18-31(20-33-29)19-27(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h5-10,12-17,27H,3-4,11,18-20H2,1-2H3
• InChIKey: DENJZZFSWOZGNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262149
• PubChem CID: 1807218

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.153864
• LogD (pH = 7.4): 7.1161814
• Log P: 7.1640944
• Molar Refractivity: 136.4554 cm^3
• Polarizability: 52.81043 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds