N-(4-butoxyphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 197253
• Molecular Formular: C27H25NO5
• Molecular Mass: 443.4911
• Monoisotopic Mass: 443.17327291
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)Nc1ccc(cc1)OCCCC)cc2)c1ccccc1
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C27H25NO5/c1-2-3-15-31-21-11-9-20(10-12-21)28-26(29)18-32-22-13-14-23-24(19-7-5-4-6-8-19)17-27(30)33-25(23)16-22/h4-14,16-17H,2-3,15,18H2,1H3,(H,28,29)
• InChIKey: WKYZBFRISPMWFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butoxyphenyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(4-butoxyphenyl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164253163
• PubChem CID: 1750721

CALCULATED PROPERTIES

• Acid pKa: 12.707658
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1373997
• LogD (pH = 7.4): 5.137398
• Log P: 5.1373997
• Molar Refractivity: 136.2632 cm^3
• Polarizability: 48.472427 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds