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

• ChemBase ID: 206806
• Molecular Formular: C30H31NO4
• Molecular Mass: 469.57144
• Monoisotopic Mass: 469.22530848
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C30H31NO4/c1-4-5-15-33-25-13-11-24(12-14-25)31-18-23-17-26-20(2)27(16-22-9-7-6-8-10-22)30(32)35-29(26)21(3)28(23)34-19-31/h6-14,17H,4-5,15-16,18-19H2,1-3H3
• InChIKey: KPGQWLVMLXFROH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262716
• PubChem CID: 1777250

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.349748
• LogD (pH = 7.4): 7.349748
• Log P: 7.349748
• Molar Refractivity: 138.6066 cm^3
• Polarizability: 53.148865 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