N-(3-butoxypropyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide

• ChemBase ID: 197826
• Molecular Formular: C24H27NO5
• Molecular Mass: 409.47488
• Monoisotopic Mass: 409.18892297
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCCOCCCC)cc2)c1ccccc1
• Canonical SMILES: CCCCOCCCNC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C24H27NO5/c1-2-3-13-28-14-7-12-25-23(26)17-29-19-10-11-20-21(18-8-5-4-6-9-18)16-24(27)30-22(20)15-19/h4-6,8-11,15-16H,2-3,7,12-14,17H2,1H3,(H,25,26)
• InChIKey: ZMDUZOXCUWFRNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-butoxypropyl)-2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamide
• IUPAC Traditional name: N-(3-butoxypropyl)-2-[(2-oxo-4-phenylchromen-7-yl)oxy]acetamide

Database IDs

• PubChem SID: 164253736
• PubChem CID: 1751975

CALCULATED PROPERTIES

• Acid pKa: 14.753442
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.290487
• LogD (pH = 7.4): 3.2904868
• Log P: 3.290487
• Molar Refractivity: 124.1505 cm^3
• Polarizability: 44.433567 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds