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

• ChemBase ID: 205607
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: c12c(c(c3c(c2)CN(CO3)CCc2ccc(cc2)OC)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CCN1COc2c(C1)cc1c(c2C)oc(=O)cc1c1ccccc1
• InChI: InChI=1S/C27H25NO4/c1-18-26-21(16-28(17-31-26)13-12-19-8-10-22(30-2)11-9-19)14-24-23(15-25(29)32-27(18)24)20-6-4-3-5-7-20/h3-11,14-15H,12-13,16-17H2,1-2H3
• InChIKey: BYBPXSWPCHYVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261517
• PubChem CID: 1774322

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.9486337
• LogD (pH = 7.4): 5.3007655
• Log P: 5.307744
• Molar Refractivity: 133.8197 cm^3
• Polarizability: 47.924454 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds