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

• ChemBase ID: 207066
• Molecular Formular: C23H25NO4
• Molecular Mass: 379.4489
• Monoisotopic Mass: 379.17835829
• SMILES: c12c(c(cc(=O)o2)CCC)cc2c(c1C)OCN(C2)Cc1ccc(cc1)OC
• Canonical SMILES: CCCc1cc(=O)oc2c1cc1CN(COc1c2C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H25NO4/c1-4-5-17-11-21(25)28-23-15(2)22-18(10-20(17)23)13-24(14-27-22)12-16-6-8-19(26-3)9-7-16/h6-11H,4-5,12-14H2,1-3H3
• InChIKey: SJOMQNDATVRMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262976
• PubChem CID: 1777934

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.722081
• LogD (pH = 7.4): 4.7737164
• Log P: 4.7744164
• Molar Refractivity: 108.996 cm^3
• Polarizability: 42.08943 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds