2-({3-cyano-7,7-dimethyl-5H,7H,8H-pyrano[4,3-b]pyridin-2-yl}oxy)acetamide

• ChemBase ID: 222243
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: n1c(c(C#N)cc2c1CC(OC2)(C)C)OCC(=O)N
• Canonical SMILES: N#Cc1cc2COC(Cc2nc1OCC(=O)N)(C)C
• InChI: InChI=1S/C13H15N3O3/c1-13(2)4-10-9(6-19-13)3-8(5-14)12(16-10)18-7-11(15)17/h3H,4,6-7H2,1-2H3,(H2,15,17)
• InChIKey: RLYQNVXDYYUUIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-cyano-7,7-dimethyl-5H,7H,8H-pyrano[4,3-b]pyridin-2-yl}oxy)acetamide
• IUPAC Traditional name: 2-({3-cyano-7,7-dimethyl-5H,8H-pyrano[4,3-b]pyridin-2-yl}oxy)acetamide

Database IDs

• PubChem SID: 164278153
• PubChem CID: 39377842

CALCULATED PROPERTIES

• Acid pKa: 14.1384735
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36213675
• LogD (pH = 7.4): 0.36213696
• Log P: 0.3621369
• Molar Refractivity: 67.6621 cm^3
• Polarizability: 25.980131 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds