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

• ChemBase ID: 205865
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: c12c3c(c(cc(=O)o3)CCC)ccc2OCN(C1)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)CCC
• InChI: InChI=1S/C24H27NO4/c1-3-5-13-27-19-9-7-18(8-10-19)25-15-21-22(28-16-25)12-11-20-17(6-4-2)14-23(26)29-24(20)21/h7-12,14H,3-6,13,15-16H2,1-2H3
• InChIKey: PIQIVBQXHNMWJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261775
• PubChem CID: 1775187

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.751541
• LogD (pH = 7.4): 5.751541
• Log P: 5.751541
• Molar Refractivity: 113.7143 cm^3
• Polarizability: 43.620026 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds