5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 218589
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)N1CCCC1)(C)C
• Canonical SMILES: O=C(N1CCCC1)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C17H21NO5/c1-17(2)9-13(20)16-12(19)7-11(8-14(16)23-17)22-10-15(21)18-5-3-4-6-18/h7-8,19H,3-6,9-10H2,1-2H3
• InChIKey: PJTWXMLDOFUZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 5-hydroxy-2,2-dimethyl-7-[2-oxo-2-(pyrrolidin-1-yl)ethoxy]-3H-1-benzopyran-4-one

Database IDs

• PubChem SID: 164274499
• PubChem CID: 16408543

CALCULATED PROPERTIES

• Acid pKa: 9.876396
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7216511
• LogD (pH = 7.4): 1.7202332
• Log P: 1.7216692
• Molar Refractivity: 83.8066 cm^3
• Polarizability: 32.400707 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds