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

• ChemBase ID: 205081
• Molecular Formular: C28H27NO4
• Molecular Mass: 441.51828
• Monoisotopic Mass: 441.19400835
• SMILES: c12c(c(c3c(c2)CN(CO3)CC(c2ccccc2)C)C)oc(=O)cc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1cc1CN(COc1c2C)CC(c1ccccc1)C
• InChI: InChI=1S/C28H27NO4/c1-18(20-7-5-4-6-8-20)15-29-16-22-13-25-24(21-9-11-23(31-3)12-10-21)14-26(30)33-28(25)19(2)27(22)32-17-29/h4-14,18H,15-17H2,1-3H3
• InChIKey: AGQUCBAWQAMFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260991
• PubChem CID: 3696643

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0076084
• LogD (pH = 7.4): 5.653315
• Log P: 5.672717
• Molar Refractivity: 138.2913 cm^3
• Polarizability: 49.76764 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