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

• ChemBase ID: 205857
• Molecular Formular: C24H27NO4
• Molecular Mass: 393.47548
• Monoisotopic Mass: 393.19400835
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(C2)c1ccc(cc1)OCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1)OCC
• InChI: InChI=1S/C24H27NO4/c1-4-6-7-17-13-22(26)29-24-16(3)23-18(12-21(17)24)14-25(15-28-23)19-8-10-20(11-9-19)27-5-2/h8-13H,4-7,14-15H2,1-3H3
• InChIKey: XFVLHZSTHBNKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261767
• PubChem CID: 1775150

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.74244
• LogD (pH = 7.4): 5.74244
• Log P: 5.74244
• Molar Refractivity: 114.2315 cm^3
• Polarizability: 43.544632 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds