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

• ChemBase ID: 204732
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)C)C)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C23H25NO4/c1-4-5-12-26-18-8-6-17(7-9-18)24-13-20-21(27-14-24)11-10-19-15(2)16(3)23(25)28-22(19)20/h6-11H,4-5,12-14H2,1-3H3
• InChIKey: PESOIZFSGZCJDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260642
• PubChem CID: 1770184

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.257954
• LogD (pH = 7.4): 5.257954
• Log P: 5.257954
• Molar Refractivity: 108.8694 cm^3
• Polarizability: 41.77797 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds