4-ethyl-9-[(3,4,5-trimethoxyphenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 202075
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c3c(OCN(C3)Cc3cc(c(c(c3)OC)OC)OC)ccc1c(cc(=O)o2)CC
• Canonical SMILES: COc1cc(CN2COc3c(C2)c2oc(=O)cc(c2cc3)CC)cc(c1OC)OC
• InChI: InChI=1S/C23H25NO6/c1-5-15-10-21(25)30-22-16(15)6-7-18-17(22)12-24(13-29-18)11-14-8-19(26-2)23(28-4)20(9-14)27-3/h6-10H,5,11-13H2,1-4H3
• InChIKey: HPXLCPZNULDSBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-9-[(3,4,5-trimethoxyphenyl)methyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 4-ethyl-9-[(3,4,5-trimethoxyphenyl)methyl]-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164257985
• PubChem CID: 1763025

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.488789
• LogD (pH = 7.4): 3.5009267
• Log P: 3.5010836
• Molar Refractivity: 112.2802 cm^3
• Polarizability: 43.5322 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds