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

• ChemBase ID: 205874
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1cc(OC)ccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1cccc(c1)OC
• InChI: InChI=1S/C23H25NO4/c1-4-5-7-16-11-21(25)28-23-15(2)22-17(10-20(16)23)13-24(14-27-22)18-8-6-9-19(12-18)26-3/h6,8-12H,4-5,7,13-14H2,1-3H3
• InChIKey: QDODUPCAUFHSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261784
• PubChem CID: 1775219

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.385632
• LogD (pH = 7.4): 5.385632
• Log P: 5.385632
• Molar Refractivity: 109.4829 cm^3
• Polarizability: 41.704147 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