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

• ChemBase ID: 204115
• Molecular Formular: C23H25NO5
• Molecular Mass: 395.4483
• Monoisotopic Mass: 395.17327291
• SMILES: c12c3c(OCN(C3)Cc3cc(c(cc3)OC)OC)ccc1c(cc(=O)o2)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H25NO5/c1-4-5-16-11-22(25)29-23-17(16)7-9-19-18(23)13-24(14-28-19)12-15-6-8-20(26-2)21(10-15)27-3/h6-11H,4-5,12-14H2,1-3H3
• InChIKey: GSVNINQJMNADPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260025
• PubChem CID: 1767813

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.08439
• LogD (pH = 7.4): 4.1030803
• Log P: 4.1033235
• Molar Refractivity: 110.418 cm^3
• Polarizability: 42.84315 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds