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

• ChemBase ID: 205246
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c12c3c(OCN(C3)CCc3ccc(cc3)OC)ccc1c(cc(=O)o2)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)CCc1ccc(cc1)OC
• InChI: InChI=1S/C23H25NO4/c1-3-4-17-13-22(25)28-23-19(17)9-10-21-20(23)14-24(15-27-21)12-11-16-5-7-18(26-2)8-6-16/h5-10,13H,3-4,11-12,14-15H2,1-2H3
• InChIKey: AIPQYPQGLWFZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261156
• PubChem CID: 1772436

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.295908
• LogD (pH = 7.4): 4.545337
• Log P: 4.549656
• Molar Refractivity: 108.7098 cm^3
• Polarizability: 42.089943 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds