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

• ChemBase ID: 223936
• Molecular Formular: C22H23NO6
• Molecular Mass: 397.42112
• Monoisotopic Mass: 397.15253746
• SMILES: c12c3c(OCN(C3)CCCOC)ccc1c(=O)c(co2)Oc1ccc(cc1)OC
• Canonical SMILES: COCCCN1COc2c(C1)c1occ(c(=O)c1cc2)Oc1ccc(cc1)OC
• InChI: InChI=1S/C22H23NO6/c1-25-11-3-10-23-12-18-19(28-14-23)9-8-17-21(24)20(13-27-22(17)18)29-16-6-4-15(26-2)5-7-16/h4-9,13H,3,10-12,14H2,1-2H3
• InChIKey: BWAQRWNQPRPARX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279846
• PubChem CID: 25282578

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.788709
• LogD (pH = 7.4): 2.8039258
• Log P: 2.8041232
• Molar Refractivity: 107.7339 cm^3
• Polarizability: 41.61839 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