N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 197338
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCC1=CCCCC1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCCC1=CCCCC1
• InChI: InChI=1S/C25H25NO4/c27-24(26-14-13-18-7-3-1-4-8-18)17-29-20-11-12-21-22(19-9-5-2-6-10-19)16-25(28)30-23(21)15-20/h2,5-7,9-12,15-16H,1,3-4,8,13-14,17H2,(H,26,27)
• InChIKey: HTMLFEANMCEYET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164253248
• PubChem CID: 1750916

CALCULATED PROPERTIES

• Acid pKa: 14.759652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0289226
• LogD (pH = 7.4): 4.0289226
• Log P: 4.0289226
• Molar Refractivity: 125.641 cm^3
• Polarizability: 44.61156 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