9-[4-(2-hydroxyethyl)phenyl]-3-(4-methoxyphenyl)-4H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-4-one

• ChemBase ID: 219645
• Molecular Formular: C26H23NO5
• Molecular Mass: 429.46452
• Monoisotopic Mass: 429.15762284
• SMILES: c12c3c(c(=O)c(co3)c3ccc(cc3)OC)ccc2OCN(C1)c1ccc(cc1)CCO
• Canonical SMILES: OCCc1ccc(cc1)N1COc2c(C1)c1occ(c(=O)c1cc2)c1ccc(cc1)OC
• InChI: InChI=1S/C26H23NO5/c1-30-20-8-4-18(5-9-20)23-15-31-26-21(25(23)29)10-11-24-22(26)14-27(16-32-24)19-6-2-17(3-7-19)12-13-28/h2-11,15,28H,12-14,16H2,1H3
• InChIKey: VYYMULTWBPXKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275555
• PubChem CID: 16409537

CALCULATED PROPERTIES

• Acid pKa: 15.94727
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.31463
• LogD (pH = 7.4): 4.31463
• Log P: 4.31463
• Molar Refractivity: 122.1192 cm^3
• Polarizability: 46.36453 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds