2-(5-{7,7-dimethyl-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridin-4-yl}-2-methoxyphenoxy)acetamide

• ChemBase ID: 225986
• Molecular Formular: C18H20N2O6
• Molecular Mass: 360.3612
• Monoisotopic Mass: 360.13213637
• SMILES: C12=C(C(OC1=O)(C)C)NC(=O)CC2c1cc(OCC(=O)N)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(=O)N)C1CC(=O)NC2=C1C(=O)OC2(C)C
• InChI: InChI=1S/C18H20N2O6/c1-18(2)16-15(17(23)26-18)10(7-14(22)20-16)9-4-5-11(24-3)12(6-9)25-8-13(19)21/h4-6,10H,7-8H2,1-3H3,(H2,19,21)(H,20,22)
• InChIKey: JVNTUJNAOPRURO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{7,7-dimethyl-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-b]pyridin-4-yl}-2-methoxyphenoxy)acetamide
• IUPAC Traditional name: 2-(5-{7,7-dimethyl-2,5-dioxo-1H,3H,4H-furo[3,4-b]pyridin-4-yl}-2-methoxyphenoxy)acetamide

Database IDs

• PubChem SID: 164281896
• PubChem CID: 71691978

CALCULATED PROPERTIES

• Acid pKa: 12.50253
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29110095
• LogD (pH = 7.4): -0.29110396
• Log P: -0.29110092
• Molar Refractivity: 91.3556 cm^3
• Polarizability: 35.361534 Å^3
• Polar Surface Area: 116.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds