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

• ChemBase ID: 200862
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12c3c(OCN(C3)CCc3ccc(cc3)OC)ccc1c(cc(=O)o2)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C22H23NO4/c1-3-16-12-21(24)27-22-18(16)8-9-20-19(22)13-23(14-26-20)11-10-15-4-6-17(25-2)7-5-15/h4-9,12H,3,10-11,13-14H2,1-2H3
• InChIKey: FWWBVGYVJFSNSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256772
• PubChem CID: 1805787

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.851265
• LogD (pH = 7.4): 4.1007667
• Log P: 4.1050873
• Molar Refractivity: 104.1088 cm^3
• Polarizability: 40.247723 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