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

• ChemBase ID: 205211
• Molecular Formular: C28H27NO4
• Molecular Mass: 441.51828
• Monoisotopic Mass: 441.19400835
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(C1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1
• InChI: InChI=1S/C28H27NO4/c1-18-24-14-22-16-29(15-21-9-11-23(31-3)12-10-21)17-32-26(22)19(2)27(24)33-28(30)25(18)13-20-7-5-4-6-8-20/h4-12,14H,13,15-17H2,1-3H3
• InChIKey: MFJWSCQCKSDRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261121
• PubChem CID: 1772287

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.807193
• LogD (pH = 7.4): 5.858507
• Log P: 5.859202
• Molar Refractivity: 128.8471 cm^3
• Polarizability: 49.852276 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