9-(2H-1,3-benzodioxol-5-ylmethyl)-4-butyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 205963
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c3c(OCN(C3)Cc3cc4c(OCO4)cc3)ccc1c(cc(=O)o2)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc1c2CN(CO1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23NO5/c1-2-3-4-16-10-22(25)29-23-17(16)6-8-19-18(23)12-24(13-26-19)11-15-5-7-20-21(9-15)28-14-27-20/h5-10H,2-4,11-14H2,1H3
• InChIKey: ZJRZMZOZBPWTCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2H-1,3-benzodioxol-5-ylmethyl)-4-butyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(2H-1,3-benzodioxol-5-ylmethyl)-4-butyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164261873
• PubChem CID: 1806281

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4691424
• LogD (pH = 7.4): 4.4862456
• Log P: 4.4864683
• Molar Refractivity: 107.8595 cm^3
• Polarizability: 42.114006 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds