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

• ChemBase ID: 204164
• Molecular Formular: C23H25NO3
• Molecular Mass: 363.4495
• Monoisotopic Mass: 363.18344367
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1cc(ccc1)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1cccc(c1)C
• InChI: InChI=1S/C23H25NO3/c1-4-5-8-17-12-21(25)27-23-16(3)22-18(11-20(17)23)13-24(14-26-22)19-9-6-7-15(2)10-19/h6-7,9-12H,4-5,8,13-14H2,1-3H3
• InChIKey: AZYNGDJQIWPTEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260074
• PubChem CID: 1767981

CALCULATED PROPERTIES

• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.0567245
• LogD (pH = 7.4): 6.0567245
• Log P: 6.0567245
• Molar Refractivity: 108.0609 cm^3
• Polarizability: 40.955654 Å^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds