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

• ChemBase ID: 200688
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12c3c(OCN(C3)Cc3ccc(cc3)OC)ccc2c(c(c(=O)o1)CC)C
• Canonical SMILES: COc1ccc(cc1)CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)CC
• InChI: InChI=1S/C22H23NO4/c1-4-17-14(2)18-9-10-20-19(21(18)27-22(17)24)12-23(13-26-20)11-15-5-7-16(25-3)8-6-15/h5-10H,4,11-13H2,1-3H3
• InChIKey: WHLONVQZXHWETF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256598
• PubChem CID: 1758620

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1801476
• LogD (pH = 7.4): 4.211561
• Log P: 4.2119765
• Molar Refractivity: 103.7109 cm^3
• Polarizability: 40.322487 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds