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

• ChemBase ID: 206043
• Molecular Formular: C29H29NO4
• Molecular Mass: 455.54486
• Monoisotopic Mass: 455.20965841
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C29H29NO4/c1-3-4-16-32-23-12-10-22(11-13-23)30-18-26-27(33-19-30)15-14-24-20(2)25(29(31)34-28(24)26)17-21-8-6-5-7-9-21/h5-15H,3-4,16-19H2,1-2H3
• InChIKey: OTKHPQOFEQXYIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261953
• PubChem CID: 1806556

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.8363266
• LogD (pH = 7.4): 6.8363266
• Log P: 6.8363266
• Molar Refractivity: 133.5654 cm^3
• Polarizability: 51.381184 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