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

• ChemBase ID: 206858
• Molecular Formular: C28H27NO3
• Molecular Mass: 425.51888
• Monoisotopic Mass: 425.19909373
• SMILES: c12c(c(c3c(c2)CN(c2c(C(C)C)cccc2C)CO3)C)oc(=O)cc1c1ccccc1
• Canonical SMILES: O=c1cc(c2ccccc2)c2c(o1)c(C)c1c(c2)CN(CO1)c1c(C)cccc1C(C)C
• InChI: InChI=1S/C28H27NO3/c1-17(2)22-12-8-9-18(3)26(22)29-15-21-13-24-23(20-10-6-5-7-11-20)14-25(30)32-28(24)19(4)27(21)31-16-29/h5-14,17H,15-16H2,1-4H3
• InChIKey: OETHTOMEGJVIRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262768
• PubChem CID: 1777405

CALCULATED PROPERTIES

• LogD (pH = 7.4): 7.101832
• Log P: 7.101832
• Molar Refractivity: 137.7194 cm^3
• Polarizability: 48.63618 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.101832

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds