ethyl 2-benzamido-7,7-dimethyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylate

• ChemBase ID: 186116
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1(c(cc2c(n1)CC(OC2)(C)C)C(=O)OCC)NC(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)c1cc2COC(Cc2nc1NC(=O)c1ccccc1)(C)C
• InChI: InChI=1S/C20H22N2O4/c1-4-25-19(24)15-10-14-12-26-20(2,3)11-16(14)21-17(15)22-18(23)13-8-6-5-7-9-13/h5-10H,4,11-12H2,1-3H3,(H,21,22,23)
• InChIKey: BAXPEQHEDSMOOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-benzamido-7,7-dimethyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 2-benzamido-7,7-dimethyl-5H,8H-pyrano[4,3-b]pyridine-3-carboxylate

Database IDs

• PubChem SID: 164242026
• PubChem CID: 1414380

CALCULATED PROPERTIES

• Acid pKa: 9.351683
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0947704
• LogD (pH = 7.4): 4.0902553
• Log P: 4.094841
• Molar Refractivity: 99.8779 cm^3
• Polarizability: 37.40477 Å^3
• Polar Surface Area: 77.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds