2-[(5-hydroxy-2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]-N-propylacetamide

• ChemBase ID: 217250
• Molecular Formular: C16H21NO5
• Molecular Mass: 307.34164
• Monoisotopic Mass: 307.14197278
• SMILES: c12C(=O)CC(Oc1cc(cc2O)OCC(=O)NCCC)(C)C
• Canonical SMILES: CCCNC(=O)COc1cc(O)c2c(c1)OC(CC2=O)(C)C
• InChI: InChI=1S/C16H21NO5/c1-4-5-17-14(20)9-21-10-6-11(18)15-12(19)8-16(2,3)22-13(15)7-10/h6-7,18H,4-5,8-9H2,1-3H3,(H,17,20)
• InChIKey: LWLFQQOIRNKMQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273160
• PubChem CID: 8016643

CALCULATED PROPERTIES

• Acid pKa: 9.876399
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9715079
• LogD (pH = 7.4): 1.97009
• Log P: 1.971526
• Molar Refractivity: 80.6415 cm^3
• Polarizability: 31.284588 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds