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

• ChemBase ID: 206380
• Molecular Formular: C24H27NO3
• Molecular Mass: 377.47608
• Monoisotopic Mass: 377.19909373
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1ccc(cc1)CC
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)CC
• InChI: InChI=1S/C24H27NO3/c1-4-6-7-18-13-22(26)28-24-16(3)23-19(12-21(18)24)14-25(15-27-23)20-10-8-17(5-2)9-11-20/h8-13H,4-7,14-15H2,1-3H3
• InChIKey: SBFHLTKGJIBXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262290
• PubChem CID: 1807583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.501293
• LogD (pH = 7.4): 6.501293
• Log P: 6.501293
• Molar Refractivity: 112.6619 cm^3
• Polarizability: 42.797634 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds