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

• ChemBase ID: 223929
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c12c3oc(=O)c(cc3ccc1OCN(C2)CCCOC)c1ccccc1
• Canonical SMILES: COCCCN1COc2c(C1)c1oc(=O)c(cc1cc2)c1ccccc1
• InChI: InChI=1S/C21H21NO4/c1-24-11-5-10-22-13-18-19(25-14-22)9-8-16-12-17(21(23)26-20(16)18)15-6-3-2-4-7-15/h2-4,6-9,12H,5,10-11,13-14H2,1H3
• InChIKey: KZJZTFYGAUCPOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279839
• PubChem CID: 25282322

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0271115
• LogD (pH = 7.4): 3.1843112
• Log P: 3.1867332
• Molar Refractivity: 99.756 cm^3
• Polarizability: 38.564743 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds