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

• ChemBase ID: 207304
• Molecular Formular: C29H29NO4
• Molecular Mass: 455.54486
• Monoisotopic Mass: 455.20965841
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1ccc(OCc2ccccc2)cc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C29H29NO4/c1-3-4-10-22-16-27(31)34-29-20(2)28-23(15-26(22)29)17-30(19-33-28)24-11-13-25(14-12-24)32-18-21-8-6-5-7-9-21/h5-9,11-16H,3-4,10,17-19H2,1-2H3
• InChIKey: OQGCBKBQGUYBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263214
• PubChem CID: 1778654

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.110105
• LogD (pH = 7.4): 7.110105
• Log P: 7.110105
• Molar Refractivity: 134.0955 cm^3
• Polarizability: 51.301537 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds