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

• ChemBase ID: 195875
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)OC)ccc1c(cc(=O)o2)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H23NO4/c1-3-4-16-11-21(24)27-22-18(16)9-10-20-19(22)13-23(14-26-20)12-15-5-7-17(25-2)8-6-15/h5-11H,3-4,12-14H2,1-2H3
• InChIKey: XNOWJMOQQPTDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251785
• PubChem CID: 1799563

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.229027
• LogD (pH = 7.4): 4.2605777
• Log P: 4.260995
• Molar Refractivity: 103.9548 cm^3
• Polarizability: 40.32263 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