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

• ChemBase ID: 204734
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c12c3c(c(cc(=O)o3)C)ccc2OCN(C1)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)C
• InChI: InChI=1S/C22H23NO4/c1-3-4-11-25-17-7-5-16(6-8-17)23-13-19-20(26-14-23)10-9-18-15(2)12-21(24)27-22(18)19/h5-10,12H,3-4,11,13-14H2,1-2H3
• InChIKey: GMLXEWJWEOASEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164260644
• PubChem CID: 1770188

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.862404
• LogD (pH = 7.4): 4.862404
• Log P: 4.862404
• Molar Refractivity: 104.5123 cm^3
• Polarizability: 39.93671 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