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

• ChemBase ID: 211354
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCCCO)cc2)c1ccccc1
• Canonical SMILES: OCCCNC(=O)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C20H19NO5/c22-10-4-9-21-19(23)13-25-15-7-8-16-17(14-5-2-1-3-6-14)12-20(24)26-18(16)11-15/h1-3,5-8,11-12,22H,4,9-10,13H2,(H,21,23)
• InChIKey: RIAJHXIFMRYOOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267264
• PubChem CID: 4838162

CALCULATED PROPERTIES

• Acid pKa: 14.465983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3234614
• LogD (pH = 7.4): 1.3234614
• Log P: 1.3234614
• Molar Refractivity: 105.5257 cm^3
• Polarizability: 37.005608 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds