3,4-dimethyl-9-(2-phenylpropyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 207395
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c12c3c(OCN(C3)CC(c3ccccc3)C)ccc2c(c(c(=O)o1)C)C
• Canonical SMILES: CC(c1ccccc1)CN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)C
• InChI: InChI=1S/C22H23NO3/c1-14(17-7-5-4-6-8-17)11-23-12-19-20(25-13-23)10-9-18-15(2)16(3)22(24)26-21(18)19/h4-10,14H,11-13H2,1-3H3
• InChIKey: QJFPWEKUNYSZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263305
• PubChem CID: 4271772

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.079866
• LogD (pH = 7.4): 4.567086
• Log P: 4.5787134
• Molar Refractivity: 101.8733 cm^3
• Polarizability: 39.579945 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds