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

• ChemBase ID: 205416
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1cc(OC)ccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1cccc(c1)OC
• InChI: InChI=1S/C22H23NO4/c1-3-4-6-15-11-21(24)27-22-18(15)9-10-20-19(22)13-23(14-26-20)16-7-5-8-17(12-16)25-2/h5,7-12H,3-4,6,13-14H2,1-2H3
• InChIKey: RDHYJZPHJDCULU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261326
• PubChem CID: 1773028

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.8722105
• LogD (pH = 7.4): 4.8722105
• Log P: 4.8722105
• Molar Refractivity: 104.4417 cm^3
• Polarizability: 39.93786 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds