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

• ChemBase ID: 207347
• Molecular Formular: C30H31NO3
• Molecular Mass: 453.57204
• Monoisotopic Mass: 453.23039386
• SMILES: c12c(c(c(c(=O)o1)Cc1ccccc1)C)cc1c(c2C)OCN(c2c(C(C)C)cccc2C)C1
• Canonical SMILES: CC(c1cccc(c1N1COc2c(C1)cc1c(c2C)oc(=O)c(c1C)Cc1ccccc1)C)C
• InChI: InChI=1S/C30H31NO3/c1-18(2)24-13-9-10-19(3)27(24)31-16-23-15-25-20(4)26(14-22-11-7-6-8-12-22)30(32)34-29(25)21(5)28(23)33-17-31/h6-13,15,18H,14,16-17H2,1-5H3
• InChIKey: LQJRTCHTWCUNKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263257
• PubChem CID: 1779458

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.941951
• LogD (pH = 7.4): 7.941951
• Log P: 7.941951
• Molar Refractivity: 137.5018 cm^3
• Polarizability: 52.33423 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds