2,2-dimethyl-N-{2H,3H,4H-pyrano[2,3-b]pyridin-6-yl}propanamide

• ChemBase ID: 65507
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c1(cnc2c(c1)CCCO2)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1cnc2c(c1)CCCO2
• InChI: InChI=1S/C13H18N2O2/c1-13(2,3)12(16)15-10-7-9-5-4-6-17-11(9)14-8-10/h7-8H,4-6H2,1-3H3,(H,15,16)
• InChIKey: TXYXJIZRHLQYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-N-{2H,3H,4H-pyrano[2,3-b]pyridin-6-yl}propanamide
• IUPAC Traditional name: 2,2-dimethyl-N-{2H,3H,4H-pyrano[2,3-b]pyridin-6-yl}propanamide
• Synonyms: N-(3,4-Dihydro-2H-pyrano-[2,3-b]pyridin-6-yl)pivalamide; N-(3,4-Dihydro-2H-pyrano[2,3-b]pyridin-6-yl)pivalamide

Database IDs

• MDL Number: MFCD20487107
• PubChem SID: 162031246
• PubChem CID: 71299033

CALCULATED PROPERTIES

• Acid pKa: 12.890943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.713627
• LogD (pH = 7.4): 2.7140567
• Log P: 2.7140636
• Molar Refractivity: 67.1538 cm^3
• Polarizability: 25.237663 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false