4-methyl-9-(1-phenylethyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 206216
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)C(c1ccccc1)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(COc1cc2)C(c1ccccc1)C
• InChI: InChI=1S/C20H19NO3/c1-13-10-19(22)24-20-16(13)8-9-18-17(20)11-21(12-23-18)14(2)15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3
• InChIKey: RVCNAEPNLZBBQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-9-(1-phenylethyl)-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 4-methyl-9-(1-phenylethyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164262126
• PubChem CID: 3841038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8453193
• LogD (pH = 7.4): 3.944678
• Log P: 3.9461038
• Molar Refractivity: 92.7084 cm^3
• Polarizability: 35.968178 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds