4-butyl-9-[2-methyl-6-(propan-2-yl)phenyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 206650
• Molecular Formular: C25H29NO3
• Molecular Mass: 391.50266
• Monoisotopic Mass: 391.21474379
• SMILES: N1(Cc2c3c(c(cc(=O)o3)CCCC)ccc2OC1)c1c(C(C)C)cccc1C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)c1c(C)cccc1C(C)C
• InChI: InChI=1S/C25H29NO3/c1-5-6-9-18-13-23(27)29-25-20(18)11-12-22-21(25)14-26(15-28-22)24-17(4)8-7-10-19(24)16(2)3/h7-8,10-13,16H,5-6,9,14-15H2,1-4H3
• InChIKey: BIVDWCZZSNOFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-9-[2-methyl-6-(propan-2-yl)phenyl]-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 4-butyl-9-(2-isopropyl-6-methylphenyl)-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164262560
• PubChem CID: 1776233

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.7883124
• LogD (pH = 7.4): 6.7883124
• Log P: 6.7883124
• Molar Refractivity: 117.2105 cm^3
• Polarizability: 44.639683 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds