3-(4-methoxyphenoxy)-9-(propan-2-yl)-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one

• ChemBase ID: 223181
• Molecular Formular: C21H21NO5
• Molecular Mass: 367.39514
• Monoisotopic Mass: 367.14197278
• SMILES: c12c3c(c(=O)c(co3)Oc3ccc(cc3)OC)ccc2OCN(C1)C(C)C
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc1c2CN(CO1)C(C)C
• InChI: InChI=1S/C21H21NO5/c1-13(2)22-10-17-18(26-12-22)9-8-16-20(23)19(11-25-21(16)17)27-15-6-4-14(24-3)5-7-15/h4-9,11,13H,10,12H2,1-3H3
• InChIKey: LMODTNVTETXMHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279091
• PubChem CID: 25282514

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5520627
• LogD (pH = 7.4): 3.5643628
• Log P: 3.564522
• Molar Refractivity: 100.9924 cm^3
• Polarizability: 39.072193 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds