7-benzyl-3-(4-butylphenyl)-6,10-dimethyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 205648
• Molecular Formular: C30H31NO3
• Molecular Mass: 453.57204
• Monoisotopic Mass: 453.23039386
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C30H31NO3/c1-4-5-9-22-12-14-25(15-13-22)31-18-24-17-26-20(2)27(16-23-10-7-6-8-11-23)30(32)34-29(26)21(3)28(24)33-19-31/h6-8,10-15,17H,4-5,9,16,18-19H2,1-3H3
• InChIKey: KTSCSDVKTWDJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261558
• PubChem CID: 1774439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 8.030648
• LogD (pH = 7.4): 8.030648
• Log P: 8.030648
• Molar Refractivity: 137.114 cm^3
• Polarizability: 52.41292 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds