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

• ChemBase ID: 223308
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c3oc(=O)c(cc3ccc1OCN(C2)CCCOC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COCCCN1COc2c(C1)c1oc(=O)c(cc1cc2)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H25NO6/c1-26-10-4-9-24-13-18-19(29-14-24)7-6-16-11-17(23(25)30-22(16)18)15-5-8-20(27-2)21(12-15)28-3/h5-8,11-12H,4,9-10,13-14H2,1-3H3
• InChIKey: PMHLTGWXNHFMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279218
• PubChem CID: 25282334

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.711778
• LogD (pH = 7.4): 2.8689687
• Log P: 2.8713906
• Molar Refractivity: 112.6824 cm^3
• Polarizability: 43.612595 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