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

• ChemBase ID: 207380
• Molecular Formular: C29H29NO3
• Molecular Mass: 439.54546
• Monoisotopic Mass: 439.21474379
• SMILES: c12c3c(OCN(C3)CC(c3ccccc3)c3ccccc3)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C29H29NO3/c1-2-3-10-23-17-28(31)33-29-24(23)15-16-27-26(29)19-30(20-32-27)18-25(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-17,25H,2-3,10,18-20H2,1H3
• InChIKey: ZGUNPJBMRHXNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263290
• PubChem CID: 1779555

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8245177
• LogD (pH = 7.4): 6.6205177
• Log P: 6.650673
• Molar Refractivity: 131.4142 cm^3
• Polarizability: 51.042145 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