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

• ChemBase ID: 207297
• Molecular Formular: C21H20ClNO3
• Molecular Mass: 369.8414
• Monoisotopic Mass: 369.11317119
• SMILES: c12c3c(OCN(C3)Cc3ccc(Cl)cc3)ccc1c(cc(=O)o2)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H20ClNO3/c1-2-3-15-10-20(24)26-21-17(15)8-9-19-18(21)12-23(13-25-19)11-14-4-6-16(22)7-5-14/h4-10H,2-3,11-13H2,1H3
• InChIKey: VKIWCHUBJUJVMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263207
• PubChem CID: 1778635

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.010582
• LogD (pH = 7.4): 5.022556
• Log P: 5.022711
• Molar Refractivity: 102.2964 cm^3
• Polarizability: 39.66684 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds