3-benzyl-6-butyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 206393
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)Cc1ccccc1
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccccc1
• InChI: InChI=1S/C23H25NO3/c1-3-4-10-18-12-21(25)27-23-16(2)22-19(11-20(18)23)14-24(15-26-22)13-17-8-6-5-7-9-17/h5-9,11-12H,3-4,10,13-15H2,1-2H3
• InChIKey: PEILJJZQPHSRGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-butyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-benzyl-6-butyl-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164262303
• PubChem CID: 1807611

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.273249
• LogD (pH = 7.4): 5.375189
• Log P: 5.376656
• Molar Refractivity: 107.1338 cm^3
• Polarizability: 41.424202 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds