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

• ChemBase ID: 197561
• Molecular Formular: C22H21NO5
• Molecular Mass: 379.40584
• Monoisotopic Mass: 379.14197278
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NCC1OCCC1)cc2)c1ccccc1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2c1ccccc1)NCC1CCCO1
• InChI: InChI=1S/C22H21NO5/c24-21(23-13-17-7-4-10-26-17)14-27-16-8-9-18-19(15-5-2-1-3-6-15)12-22(25)28-20(18)11-16/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H,23,24)
• InChIKey: WLWIUTBUEKNDSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253471
• PubChem CID: 3727038

CALCULATED PROPERTIES

• Acid pKa: 14.443121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3721926
• LogD (pH = 7.4): 2.3721926
• Log P: 2.3721926
• Molar Refractivity: 112.6227 cm^3
• Polarizability: 40.02987 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds