butyl 4-{3-benzyl-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate

• ChemBase ID: 205308
• Molecular Formular: C30H29NO5
• Molecular Mass: 483.55496
• Monoisotopic Mass: 483.20457303
• SMILES: c12c3CN(COc3ccc2c(c(c(=O)o1)Cc1ccccc1)C)c1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)N1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C30H29NO5/c1-3-4-16-34-29(32)22-10-12-23(13-11-22)31-18-26-27(35-19-31)15-14-24-20(2)25(30(33)36-28(24)26)17-21-8-6-5-7-9-21/h5-15H,3-4,16-19H2,1-2H3
• InChIKey: QEGPKTVTQKNCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-{3-benzyl-4-methyl-2-oxo-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate
• IUPAC Traditional name: butyl 4-{3-benzyl-4-methyl-2-oxo-8H,10H-chromeno[8,7-e][1,3]oxazin-9-yl}benzoate

Database IDs

• PubChem SID: 164261218
• PubChem CID: 1772657

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.997475
• LogD (pH = 7.4): 6.997475
• Log P: 6.997475
• Molar Refractivity: 139.1275 cm^3
• Polarizability: 53.274155 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds