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

• ChemBase ID: 205600
• Molecular Formular: C25H29NO4
• Molecular Mass: 407.50206
• Monoisotopic Mass: 407.20965841
• SMILES: c12c3c(c(cc(=O)o3)CCCC)ccc2OCN(C1)c1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)N1COc2c(C1)c1oc(=O)cc(c1cc2)CCCC
• InChI: InChI=1S/C25H29NO4/c1-3-5-7-18-15-24(27)30-25-21(18)12-13-23-22(25)16-26(17-29-23)19-8-10-20(11-9-19)28-14-6-4-2/h8-13,15H,3-7,14,16-17H2,1-2H3
• InChIKey: MDVYDTFDHUPSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261510
• PubChem CID: 1773752

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.19611
• LogD (pH = 7.4): 6.19611
• Log P: 6.19611
• Molar Refractivity: 118.3153 cm^3
• Polarizability: 45.462353 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds