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

• ChemBase ID: 198023
• Molecular Formular: C21H21NO4
• Molecular Mass: 351.39574
• Monoisotopic Mass: 351.14705816
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCCC)cc2)c1ccccc1
• Canonical SMILES: CCCCNC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C21H21NO4/c1-2-3-11-22-20(23)14-25-16-9-10-17-18(15-7-5-4-6-8-15)13-21(24)26-19(17)12-16/h4-10,12-13H,2-3,11,14H2,1H3,(H,22,23)
• InChIKey: IAWNJZPQYBHSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253933
• PubChem CID: 1752234

CALCULATED PROPERTIES

• Acid pKa: 14.631747
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2775028
• LogD (pH = 7.4): 3.2775028
• Log P: 3.2775028
• Molar Refractivity: 108.2416 cm^3
• Polarizability: 38.214283 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds