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

• ChemBase ID: 223790
• Molecular Formular: C24H27NO6
• Molecular Mass: 425.47428
• Monoisotopic Mass: 425.18383759
• SMILES: c12oc(=O)c(c(c2ccc2c1CN(CO2)CCCOC)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COCCCN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C24H27NO6/c1-15-17-7-9-19-18(13-25(14-30-19)10-5-11-27-2)23(17)31-24(26)22(15)16-6-8-20(28-3)21(12-16)29-4/h6-9,12H,5,10-11,13-14H2,1-4H3
• InChIKey: PWSMXYJRHCWWAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279700
• PubChem CID: 25282338

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0257835
• LogD (pH = 7.4): 3.1686232
• Log P: 3.1707852
• Molar Refractivity: 116.9644 cm^3
• Polarizability: 45.45007 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds