3-benzyl-9-[2-(4-methoxyphenyl)ethyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 205172
• Molecular Formular: C28H27NO4
• Molecular Mass: 441.51828
• Monoisotopic Mass: 441.19400835
• SMILES: c12c3c(OCN(C3)CCc3ccc(cc3)OC)ccc2c(c(c(=O)o1)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)CCN1COc2c(C1)c1oc(=O)c(c(c1cc2)C)Cc1ccccc1
• InChI: InChI=1S/C28H27NO4/c1-19-23-12-13-26-25(27(23)33-28(30)24(19)16-21-6-4-3-5-7-21)17-29(18-32-26)15-14-20-8-10-22(31-2)11-9-20/h3-13H,14-18H2,1-2H3
• InChIKey: YECZCKRFUNAOSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-9-[2-(4-methoxyphenyl)ethyl]-4-methyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 3-benzyl-9-[2-(4-methoxyphenyl)ethyl]-4-methyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164261082
• PubChem CID: 1772150

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3819017
• LogD (pH = 7.4): 5.63015
• Log P: 5.634442
• Molar Refractivity: 128.5609 cm^3
• Polarizability: 49.852795 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds