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

• ChemBase ID: 207582
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c12c3c(OCN(C3)CCc3ccccc3)ccc1c(cc(=O)o2)C
• Canonical SMILES: O=c1cc(C)c2c(o1)c1CN(CCc3ccccc3)COc1cc2
• InChI: InChI=1S/C20H19NO3/c1-14-11-19(22)24-20-16(14)7-8-18-17(20)12-21(13-23-18)10-9-15-5-3-2-4-6-15/h2-8,11H,9-10,12-13H2,1H3
• InChIKey: MHFYUHFVLQMAJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263492
• PubChem CID: 1780157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.499705
• LogD (pH = 7.4): 3.8123121
• Log P: 3.81819
• Molar Refractivity: 93.0446 cm^3
• Polarizability: 35.893436 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds